Molecule Details

BAR-COM-4e090d3a-17 View Submission
CC1CC(C)CN(C(=O)c2ccccc2NC(=O)NCc2ccncn2)C1
Molecular Properties
SMILES:
CC1CC(C)CN(C(=O)c2ccccc2NC(=O)NCc2ccncn2)C1
MW: 367.453
Fraction sp3: 0.4
HBA: 4
HBD: 2
Rotatable Bonds: 4
TPSA: 87.22
cLogP: 2.9164
Covalent Warhead: ✗
Covalent Fragment: ✗
Source
Enamine REAL: Z2311005603
Enamine Extended REAL: s_2430____740248____10902382
Order Status
Ordered: 2020-03-31
Synthesis Location: enamine
Shipped: synthesis in progress

O=C(Nc1ccccc1)Nc1cccnc1

AAR-POS-d2a4d1df-11

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CC1CC(C)CN(C(=O)c2ccccc2NC(=O)NCc2ccoc2)C1

BAR-COM-4e090d3a-44
0.614

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CN1CCN(C(=O)c2ccccc2NC(=O)C(O)c2cccnc2)CC1

BAR-COM-4e090d3a-24
0.314

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CC1CN(Cc2ccccc2NC(=O)NCc2cnsc2)CC(C)O1

BAR-COM-4e090d3a-4
0.308

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Cn1cc(NC(=O)NCc2ccccn2)c2ccccc2c1=O

LON-WEI-4d77710c-49
0.290

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Cn1cc(NC(=O)NCc2ccccn2)c2ccccc2c1=O

LON-WEI-5e7d1b3e-49
0.290

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O=C(NCCNc1cc(N2CCOCC2)ncn1)Nc1ccccc1Cl

MAR-TRE-f5c2d31c-74
0.273

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CC(=O)Nc1cnccc1C(=O)N1CCN(S(=O)(=O)c2ccsc2)CC1

MAK-UNK-7264f48c-1
0.265

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O=C(Cn1cnnn1)Nc1ccccc1C(=O)Nc1cccnc1

MAR-TRE-2fd8122f-21
0.260

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Nc1ncncc1CNC(=O)Nc1ccccc1OCCn1ccnc1

BAR-COM-4e090d3a-5
0.259

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CCC(C)NC(=O)c1ccccc1NC(=O)c1cncnc1

MAR-TRE-799db12b-63
0.255

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CC(=O)N1CCO[C@@H](c2cc(F)c(F)cc2C[C@H](C)Nc2ccc(C#N)cn2)C1

BEN-VAN-77cef4f8-8
0.250

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N#Cc1ccc(CNC(=O)N2CCOCC2)nc1

PET-SGC-cb83a00c-1
0.250

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C#CCNC(=O)c1ccccc1NC(=O)c1cncnc1

MAR-TRE-8190bb11-51
0.247

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Cc1nc(NCCNC(=O)Nc2ccccc2C)cc(N2CCOCC2)n1

MAR-TRE-f5c2d31c-57
0.243

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O=C(Nc1ccccc1C(=O)NCc1ccco1)c1cncnc1

MAR-TRE-799db12b-60
0.243

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O=C(Nc1ccccc1C(=O)NCc1cccnc1)c1cncnc1

MAR-TRE-4f781e27-34
0.243

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Cc1ccc(CNC(=O)c2ccccc2NC(=O)c2cncnc2)cc1

MAR-TRE-9d18ae8c-83
0.243

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CC(=O)NCCNC(=O)c1ccccc1NC(=O)c1cncnc1

MAR-TRE-799db12b-20
0.242

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CC(=O)N1CCO[C@H](c2cc(F)c(F)c(CO[C@H](C)Nc3cccnc3Cl)c2)C1

BEN-VAN-77cef4f8-2
0.242

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Cc1ccc(N2CCN(CCNC(=O)NCc3ccccn3)CC2)cc1

TRI-UNI-97428359-2
0.241

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NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1-n1cccn1

AAR-UNI-c25c2f1e-36
0.240

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CNC(=O)c1ccccc1C(=O)c1ccccc1NC(=O)Nc1cccnc1

STE-LAU-aafa5dff-1
0.240

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O=C(NCc1cccnn1)Nc1cccc(OCCN2CCOCC2)c1

BAR-COM-4e090d3a-54
0.239

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CCc1ccccc1NC(=O)NCCNc1cc(N2CCOCC2)nc(C)n1

MAR-TRE-f5c2d31c-66
0.239

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O=C(Nc1ccccc1C(=O)NCc1ccc2c(c1)OCO2)c1cncnc1

MAR-TRE-92684b97-22
0.239

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O=C(NCc1ccccc1S(=O)(=O)N1CCOCC1)Nc1cccnc1

SAD-SAT-135344c3-1
0.239

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Cn1cc(C2CN(C(=O)c3cscn3)CC2NC2CCNC2=O)cn1

KUS-THE-322b9b63-3
0.239

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O=C(NCCN1CCN(c2ccccc2)CC1)NCc1ccccn1

TRI-UNI-97428359-1
0.238

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NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1-n1ccnc1

AAR-UNI-c25c2f1e-10
0.238

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Cc1cccc(NC(=O)NCCC(=O)NCc2ccccn2)c1

AAR-UNI-c25c2f1e-98
0.238

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N#Cc1ccc(NCc2ccncc2NC(=O)Nc2ccccc2)nc1

MAK-UNK-30aad1f1-4
0.236

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Cc1ccncc1NC(=O)c1ccccc1NC(=O)Nc1cccnc1

MAK-UNK-129dcd6f-4
0.236

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O=C(CCl)N1CCN([C@@H](c2cccc(O)c2)c2ccncn2)CC1

NEH-REV-107bcf72-2
0.236

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NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1N1CCCC1

AAR-UNI-c25c2f1e-13
0.235

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N#Cc1ccc(NCc2ccccc2NC(=O)Nc2cccnc2)nc1

MAK-UNK-30aad1f1-1
0.234

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CC(=O)N1CCO[C@H](c2ccc(F)c(CO[C@H](C)Nc3cccnc3Cl)c2)C1

BEN-VAN-77cef4f8-1
0.234

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O=C(NCc1cccnn1)Nc1cccc(N2CCC2=O)c1

BAR-COM-4e090d3a-60
0.234

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Cc1ccncc1NC(=O)Nc1ccccc1CN1CCC(O)CC1

SAM-UNK-2684b532-8
0.234

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CN1CCN(CCC(=O)Nc2cccnc2CNC(=O)NCC2CC2)CC1

SIM-DEM-2843056b-7
0.232

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Cc1ccc(Nc2ccccc2C(=O)N2CCC(C3CCNC3)CC2)cc1

LON-WEI-b2874fec-2
0.231

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COCc1cc(C)nc(SCC(=O)N2CC(C)CC(C)C2)c1C#N

MAR-TRE-0fda4e82-8
0.231

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CC1(C)S[C@H]2c3ccccc3C(=O)N2[C@@]1(C)C(=O)NCCC(=O)Nc1cccnc1

MAR-TRE-d0525fbf-75
0.231

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CC(=O)N1CCN(CC(=O)Nc2cnccc2-c2ccccc2)CC1

EDJ-MED-3c65e9ce-3
0.231

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Cc1ccc(NC(=O)NCCNc2cc(N3CCOCC3)ncn2)cc1C

MAR-TRE-f5c2d31c-99
0.230

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O=C(CCN1CCOCC1)Nc1cccnc1CNC(=O)NC1CC1

SIM-DEM-2843056b-1
0.230

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Cc1ccncc1NC(=O)CC1(CN2CCC(O)CC2)CSCC1C

DOU-UNK-b5326f8f-18
0.230

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CC(=O)N1CCO[C@@H](c2ccc(F)cc2C[C@H](C)Nc2ccc(C#N)cn2)C1

BEN-VAN-77cef4f8-7
0.230

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Cc1c(F)cccc1NC(=O)NCCNc1cc(N2CCOCC2)ncn1

MAR-TRE-f5c2d31c-85
0.229

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CCNc1ncc(C#N)cc1NC(=O)Nc1ccccc1

PET-SGC-0f1d26ed-1
0.228

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Cc1cc(C)cc(NC(=O)Cn2nc3c(N4CCc5ccccc5C4)nccn3c2=O)c1

MAT-POS-b5746674-45
0.228

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CC1CN(c2cnc(C#N)c(C(=O)Nc3ccccc3)c2)CCN1C

JOH-UNI-522b0723-9
0.227

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O=C(NCc1ncccc1Cl)Nc1cccnc1

MAK-UNK-d1e89583-6
0.227

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O=C(C1CNCC(C(=O)N2CCC(c3ccncn3)CC2)C1)N1CCOCC1

MAR-TRE-dab8f6ea-14
0.226

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N#Cc1ccc(Nc2ccccc2NC(=O)Nc2cccnc2)nc1

MAK-UNK-30aad1f1-14
0.226

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Cc1cccc(NC(=O)NCCNc2cc(N3CCOCC3)ncn2)c1

MAR-TRE-f5c2d31c-18
0.226

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O=C(NCc1ccccn1)[C@@H]1CN(C(=O)CCl)CCN1S(=O)(=O)c1ccsc1

DAN-MCD-8aee1169-1
0.226

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O=C(NCc1ccccn1)[C@H]1CN(C(=O)CCl)CCN1S(=O)(=O)c1ccsc1

DAN-MCD-52f1549c-1
0.226

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CC(=O)N1CCO[C@@H](c2ccc(F)c(F)c2C[C@H](C)Nc2ccc(C#N)cn2)C1

BEN-VAN-77cef4f8-9
0.226

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O=C(NCc1ccc(S(=O)(=O)N2CCOCC2)s1)Nc1cccnc1

MAK-UNK-009ebe36-4
0.225

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CN1CCN(CCC(=O)Nc2cccnc2CNC(=O)NC2CC2)CC1

SIM-DEM-2843056b-3
0.225

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CC1CC(CNCNc2ccc(C#N)cn2)CC(CN2CCN(C(=O)CCl)CC2)C1

MAK-UNK-af83ef51-24
0.225

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Cc1ccc(NC(=O)C2CCN(C(=O)CCl)CC2)nc1

MAK-UNK-c97f7c8f-1
0.224

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CC(=O)Nc1cnccc1-c1ncccc1NC(=O)Nc1ccccc1

MAK-UNK-129dcd6f-1
0.224

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O=C(NCc1cncs1)Nc1cccc(N2CCOCC2)c1

BAR-COM-4e090d3a-58
0.224

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O=C(NCCN1CCN(c2ccc(C(F)(F)F)cc2)CC1)NCc1ccccn1

TRI-UNI-97428359-3
0.223

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CC1CN(c2cnc(C#N)c(C(=O)Nc3ccccc3)c2)CCO1

JOH-UNI-522b0723-11
0.223

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O=C(NCc1cccnn1)Nc1cccc(-c2ncc3n2CCCC3)c1

BAR-COM-4e090d3a-23
0.223

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CN1CCN(C(=O)Cc2c[nH]c3nccc(NC(=O)NC4CCCCC4)c23)CC1

DAR-DIA-03336633-12
0.222

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O=C(NCc1ccccc1S(=O)(=O)N1CCCC1)Nc1cccnc1

SAD-SAT-135344c3-3
0.222

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N#Cc1ccc(Nc2ccncc2NC(=O)Nc2ccccc2)nc1

MAK-UNK-30aad1f1-15
0.222

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NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1N1CCCC1=O

AAR-UNI-c25c2f1e-15
0.222

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COC(=O)CCCC(=O)N1CCN(c2ccc(NC(=O)c3ccccc3F)cn2)CC1

MAR-TRE-74c6519b-96
0.222

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CC(=O)N1CCO[C@H](c2cc(CO[C@H](C)Nc3cccnc3Cl)c(F)cc2F)C1

BEN-VAN-77cef4f8-3
0.222

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C=CC(=O)NCc1ccnc(N2CCOC(C)C2)c1

AHN-SAT-02ef6d10-8
0.222

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CCc1ccccc1NC(=O)COc1ccccc1C(=O)Nc1cccnc1

KEI-TRE-d5e2018a-98
0.221

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NC(=O)[C@H]1C[C@H](O)C[C@H]1c1csc(-c2ccncn2)c1

MED-UNK-28939ac5-5
0.221

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O=C(Nc1ccccc1CN1CCNC1=O)c1cncnc1

MAR-TRE-66ac689e-40
0.221

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CCc1cccc(NC(=O)NCCNc2cc(N3CCOCC3)ncn2)c1

MAR-TRE-f5c2d31c-63
0.220

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CSc1cccc(NC(=O)NCCNc2cc(N3CCOCC3)ncn2)c1

MAR-TRE-f5c2d31c-83
0.220

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CC(=O)Nc1cccc(NC(=O)NCc2ccccc2-n2nccc2C)c1

AAR-UNI-c25c2f1e-53
0.220

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CC(=O)Nc1cnccc1CC(=O)N1CCN(S(=O)(=O)c2ccsc2)CC1

MAK-UNK-7264f48c-2
0.220

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C[C@H]1C[C@H](C(=O)Nc2cccnc2-n2cncn2)CCN1

MAR-TRE-9c797165-59
0.220

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CC(=O)N1CCN(C(=O)Cc2ccccn2)CC1

JON-UIO-066ce08b-3
0.220

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CN1CCC(OCC(=O)Nc2cccnc2CNC(=O)NC2CC2)CC1

SIM-DEM-2843056b-5
0.219

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CN1CCN(CCC(=O)Nc2cccnc2CNC(=O)NC2CCCC2)CC1

SIM-DEM-2843056b-6
0.219

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Cc1ccncc1NC(=O)Nc1cnn(C2(C#N)CC2)c1

DAR-DIA-0cde14eb-69
0.219

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CCC(CC)[C@@H](O)CNC(=O)Nc1ccccc1SC1CCCC1

AAR-UNI-c25c2f1e-14
0.219

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CCNc1ncc(C#N)cc1NC(=O)Nc1cnccc1C

TRY-UNI-1fd04853-2
0.219

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CCNc1ncc(C#N)cc1NC(=O)Nc1cccnc1

JOR-UNI-61e7b1d5-1
0.219

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O=C(Cc1ccccc1C(=O)O)Nc1cccnc1

MAK-UNK-a7b37c5e-2
0.219

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C=CC(=O)N1CCO[C@@H](c2cc(F)c(F)cc2C[C@H](C)Nc2ccc(C#N)cn2)C1

BEN-VAN-77cef4f8-11
0.219

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COCCn1cc(CCNC(=O)Nc2cc(F)c(F)c(F)c2)c2cccnc21

MAR-TRE-3159af1a-12
0.218

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Cc1ccncc1NC(=O)C(=O)N1CCN(S(=O)(=O)c2ccsc2)CC1

MAK-UNK-7264f48c-4
0.218

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O=C(Nc1ccccc1Oc1ccccn1)C1CCN(C(=O)CCl)CC1

MAK-UNK-a7992eb3-8
0.218

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CC1CN(C(=O)Cc2c[nH]c3ncccc23)CC(C(=O)O)O1

MAR-TRE-3159af1a-40
0.218

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CC(=O)N1CCN2[C@H](C(=O)Nc3cnccc3C)COC[C@H]2C1

BEN-DND-6de5dfa0-12
0.218

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Cc1ccncc1NC(=O)Cc1ccccc1CN1CCC(O)CC1

SAM-UNK-2684b532-9
0.218

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Cc1ccc(NC(=O)NCCNc2cc(N3CCOCC3)ncn2)c(C)c1

MAR-TRE-f5c2d31c-52
0.217

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O=C(Nc1ccccc1)Nc1cccnc1F

SID-ELM-8b394441-1
0.217

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C=CC(=O)NCCC(=O)N1CCN(C(=O)c2cccnc2Cl)CC1

SAD-SAT-b55127ae-8
0.217

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Discussion:

Contributor: Bart Lenselink, compchemist - Thu, 26 Mar 2020 20:42:39 +0000