Molecule Details

BAR-COM-4e090d3a-65 View Submission
O=C(NCc1ccno1)c1ccccc1OC1CCCCC1
Molecular Properties
SMILES:
O=C(NCc1ccno1)c1ccccc1OC1CCCCC1
MW: 300.358
Fraction sp3: 0.41
HBA: 4
HBD: 1
Rotatable Bonds: 5
TPSA: 64.36
cLogP: 3.3161
Covalent Warhead: ✗
Covalent Fragment: ✗
Source
MolPort: MolPort-047-465-998
Order Status
Ordered: 2020-03-31
Synthesis Location: enamine
Shipped: 2020-05-20

O=C(Nc1ccccc1)Nc1cccnc1

AAR-POS-d2a4d1df-11

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O=C(NCc1ccno1)c1ccccc1Oc1ccc(Cl)cc1Cl

BAR-COM-4e090d3a-42
0.494

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O=C(NCC(O)Cn1ccnn1)c1ccccc1OC1CCC1

BAR-COM-4e090d3a-34
0.482

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CC(NC(=O)c1ccccc1OC1CCCCC1)c1cnccn1

BAR-COM-4e090d3a-26
0.477

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O=C(NCc1noc2ccccc12)c1ccccc1OCC1CC1

BAR-COM-4e090d3a-43
0.326

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O=C(NC(Cc1ccccc1)C(=O)NCc1ccno1)OCc1ccccc1

BAR-COM-4e090d3a-19
0.312

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O=C1CCCC(CCOc2ccccc2C(=O)NCc2ncco2)N1

MAR-UNI-cd28c081-1
0.308

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N#CCOc1ccccc1C(=O)NCc1cnsc1

BAR-COM-4e090d3a-49
0.290

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CC(NC(=O)c1ccccc1OCC(N)=O)c1cnn(C)c1

BAR-COM-4e090d3a-62
0.260

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CCc1cc(OC2CCCCC2)c2c(c1)c(CN(C)C)cn2C(=O)c1ccccc1

DAR-DIA-eace69ff-11
0.259

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O=C(NCC1CCCCC1)c1cccnc1

SAN-PRS-52b81272-1
0.259

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O=C(NCc1cccn2nccc12)c1cnc(C2CC2)[nH]c1=O

MAR-TRE-c8530538-21
0.255

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

MAR-TRE-799db12b-60
0.247

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CCc1cc(OC2CCCCC2)c2c(c1)c(CN(C)C)cn2C1CCCCC1

DAR-DIA-eace69ff-16
0.242

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CNC(=O)COc1ccccc1C(=O)Nc1cccnc1

KEI-TRE-d5e2018a-44
0.242

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NS(=O)(=O)c1ccccc1C(=O)NC[C@@H]1CCCO1

WIL-NOV-066c4001-1
0.242

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Cc1noc(C)c1COc1ccccc1C(=O)NC(C)c1nnc2ncccn12

BAR-COM-4e090d3a-9
0.241

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O=C(Nc1cccnc1)OC1CCCCCC1

JOH-IMS-62aeb97d-1
0.241

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CCc1cc(OC2CCCCC2)c2cncc(CN(C)C)c2c1

DAR-DIA-eace69ff-19
0.240

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COc1ccccc1CNC(=O)Cn1c(=O)n(C2CCCCC2)c2ncccc21

MAR-TRE-04c86cea-25
0.239

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CCc1cc(OC2CCCCC2)c2c(c1)c(CN(C)C)cn2C(=O)C1=CC=CC1

DAR-DIA-eace69ff-15
0.236

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CC(=O)Nc1cnccc1Oc1ccccc1NCCNC(=O)NC1CCCCC1

MAK-UNK-f2409524-16
0.236

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CCc1cc(OC2CCCCC2)c2c(S(=O)(=O)c3ccccc3)cn(CN(C)C)c2c1

DAR-DIA-eace69ff-3
0.236

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O=C(NCc1ccccn1)[C@H]1CCC[C@H]1c1ccsc1

ANT-DIA-045cfdc4-4
0.235

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CCc1cc(OC2CCCCC2)c2c(c1)c(CN(C)C)cn2Cc1ccccc1

DAR-DIA-eace69ff-14
0.234

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CCc1cc(OC2CCCCC2)c2c(c1)c(CN(C)C)cn2CCN1CCN(C)CC1

DAR-DIA-eace69ff-4
0.231

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CCc1cc(OC2CCCCC2)c2[nH]cc(CN(C)C)c2c1

DAR-DIA-eace69ff-27
0.229

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CCc1ccccc1NC(=O)COc1ccccc1C(=O)Nc1cccnc1

KEI-TRE-d5e2018a-98
0.224

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CCc1cc(OC2CCCCCC2)c2c(c1)c(CN(C)C)cn2Cc1ccccc1

DAR-DIA-eace69ff-9
0.222

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O=C(Cn1c(=O)n(-c2ccc(F)cc2)c2ncccc21)NCC1CCCCC1

MAR-TRE-b77b7921-59
0.222

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CC(=O)Nc1cnccc1NC1CCC(C2CCCCC2)CC1

MAK-UNK-f2409524-22
0.221

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CCn1c(CNC(=O)c2ccccc2F)nnc1SCC(N)=O

MAR-TRE-fd17a9b8-33
0.220

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O=C(CC1CCCCC1)Nc1cccnc1F

SID-ELM-8b394441-2
0.220

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O=C(NCc1cnn2ccccc12)c1cccnc1OCCO

BAR-COM-4e090d3a-40
0.219

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CN(C1CCCCC1)S(=O)(=O)c1ccccc1NC(=O)CCl

MAR-TRE-6a44bbf2-11
0.219

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C[C@H]1COc2c(OC3CCCC3)cc(Cl)cc2[C@@H]1C(=O)Nc1cncc2ccccc12

DAR-DIA-0d514e7d-4
0.218

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N#Cc1ccccc1CNC(=O)c1conc1CCl

MAR-TRE-a78003aa-46
0.216

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CCc1cc(OC2CCCCCC2)c2[nH]cc(CN(C)C)c2c1

DAR-DIA-eace69ff-18
0.216

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O=C(NCCc1ccncc1)c1ccccc1F

AAR-POS-d2a4d1df-10
0.216

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O=C(Nc1ccccc1OC1CS(=O)(=O)C1)C1CCN(C(=O)CCl)CC1

MAK-UNK-a7992eb3-7
0.216

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O=C(CCl)N1CCN(C(c2ccccc2)C2CCCCC2)CC1

GIA-UNK-20b63697-6
0.215

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O=C(Cn1c(=O)n(-c2ccccc2)c2ncccc21)NCC1CCCCC1

MAR-TRE-f6f5f473-53
0.215

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C=CC(=O)NCc1cnccc1CCNC(=O)NC1CCCCC1

LON-WEI-af038623-1
0.214

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O=C(CC1CCCCC1)Nc1cccnc1

ALE-HEI-f28a35b5-9
0.213

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O=C(CC1CCCCC1)Nc1cccnc1

AAR-POS-d2a4d1df-13
0.213

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O=C(CC1CCCCC1)Nc1cccnc1

FRA-FAC-9ed5a63a-1
0.213

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O=C(Cc1cnccc1CCNC(=O)NC1CCCCC1)Nc1ccccc1

DAR-DIA-03336633-2
0.213

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Cc1cccn2c(CNC(=O)c3cnc(C4CC4)[nH]c3=O)cnc12

MAR-TRE-c8530538-41
0.213

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O=C(Cn1c(=O)n(C2CCCCC2)c2ncccc21)NCc1ccccc1Cl

MAR-TRE-f6f5f473-50
0.212

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Cc1ccncc1NC(=O)CCNC(=O)c1ccccc1F

PET-SGC-2e937068-1
0.212

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O=C(NCCN1CCN(C(=O)CCl)CC1)c1cccc2ccccc12

STE-KUL-2e0d2e88-2
0.212

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CCc1cc(OC2CCCCC2)c2c(c1)c(CN(C)C)cn2S(=O)(=O)N1CCCCC1

DAR-DIA-eace69ff-1
0.211

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O=C(NCC1CC1)N(C(=O)c1ccccc1)c1cccnc1

MIC-SGC-657978c3-6
0.211

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O=C(Cn1c(=O)n(C2CCCCC2)c2ncccc21)NCc1ccccc1F

MAR-TRE-f6f5f473-26
0.211

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

MAR-TRE-4f781e27-34
0.210

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O=C(CC1CCCCC1)Nc1c(F)ncn2nccc12

SID-ELM-b654bfa2-12
0.210

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O=C(NCc1cccc(NC(=O)C2CCCCC2)c1)c1cncnc1

MAR-TRE-9d18ae8c-16
0.210

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COCCn1cc(CC(=O)NC2CCCCC2)c2cccnc21

MAR-TRE-3159af1a-49
0.210

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O=C(NC(=O)c1ccccc1)NC1CCCCC1

ZAC-WAB-b0242612-1
0.209

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O=C(Cn1c(=O)n(C2CCCCC2)c2ncccc21)NCc1ccccc1

MAR-TRE-f6f5f473-82
0.209

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CSc1cc(OC2CCCCCC2)c2c(c1)c(CN(C)C)cn2Cc1ccccc1

DAR-DIA-eace69ff-8
0.209

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COCCNC(=O)[C@H]1CCC[C@H]1c1ccsc1

ANT-DIA-045cfdc4-2
0.208

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CC[C@H](OC1CCCC1)C(=O)Nc1cnccc1O

MAR-TRE-74c6519b-57
0.208

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O=C(C[C@@H]1NC(=O)N(C2CCCCC2)C1=O)Nc1cccnc1

MAR-TRE-b77b7921-53
0.208

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C=CC(=O)NC(C(=O)NCC1CCCCC1)c1cccnc1

NIM-UNI-bb9030bf-10
0.208

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O=C(CC1NC(=O)N(C2CCCCC2)C1=O)Nc1cccnc1

KEI-TRE-d5e2018a-77
0.208

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CCc1cc(OC2CCCCC2)c2c(c1)c(CN(C)C)cn2CC1CCCCC1

DAR-DIA-eace69ff-13
0.208

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O=C(Nc1ccccc1OC1CCN(Cc2ccccc2)CC1)C1CCN(C(=O)CCl)CC1

MED-COV-4280ac29-17
0.207

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COc1ccccc1O[C@H]1CCC[C@@H]1NC(=O)c1cc(=O)[nH]c2ccccc12

MAT-UCB-70f7c0f7-3
0.207

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COc1ccccc1O[C@H]1CCCC[C@H]1NC(=O)c1cc(=O)[nH]c2ccccc12

ADA-UCB-b1b30a00-2
0.207

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O=C(Cn1cn[nH]c1=O)NC1CCCCCC1c1ccccc1C(F)(F)F

RED-RED-10c9212c-39
0.207

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O=C(Cn1c(=O)n(C2CCCCC2)c2ncccc21)NCc1ccc(F)cc1F

MAR-TRE-04c86cea-9
0.207

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O=C(Nc1ccccc1OC1CCN(Cc2ccsc2)CC1)C1CCN(C(=O)CCl)CC1

MAK-UNK-a7992eb3-1
0.207

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O=C(Cn1c(=O)n(C2CCCCC2)c2ncccc21)NCc1cc(F)ccc1F

MAR-TRE-74c6519b-16
0.207

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CC(OCC1CCCCC1)N(C(=O)CC1CCCC(C(F)F)C1O)c1cncc2ccccc12

MAK-UNK-c749d764-15
0.207

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Cn1ccc(C(=O)NC[C@@H]2CCCO2)n1

AAR-POS-0daf6b7e-23
0.207

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O=C(CC1CCCCC1)Nc1cccnc1Cl

SID-ELM-8b394441-4
0.207

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CC(=O)Oc1ccccc1C(=O)Nc1ncc([N+](=O)[O-])s1

AAR-POS-dddeddbf-4
0.206

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O=C(NCc1c(Cl)oc2ccccc12)c1cncnc1

MAR-TRE-4f781e27-100
0.206

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O=C(NCc1cccnc1)[C@H]1CCC[C@H]1c1ccsc1

ANT-DIA-045cfdc4-5
0.206

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O=C(NCc1cccn2nccc12)c1cnc2ccccn2c1=O

MAR-TRE-c8530538-42
0.206

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O=C(Cc1ccccc1OC1CCOC1)OCc1cnn[nH]1

BAR-COM-4e090d3a-50
0.206

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CN(Cc1cc(CCNC(=O)c2ccccc2F)ccn1)C(=O)NC1CC1

ASH-UNK-40b46b30-4
0.205

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O=C(NC1CCCCC1NC(=O)c1ccncc1)c1ccccc1

GIA-UNK-d2defdc3-2
0.205

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Cc1ccncc1NC(=O)C(C)C1CCCCC1

TRY-UNI-714a760b-16
0.204

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COc1ccccc1C(NC(=O)c1cncnc1)c1noc(C)n1

MAR-TRE-799db12b-85
0.204

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O=C(NCCNC(=O)C1CCCO1)c1c[nH]c2ccccc12

MAR-TRE-fd17a9b8-29
0.204

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O=C(NCc1ccccc1OCCO)C(=O)N[C@H]1C[C@H]1C1CCOCC1

FRA-BIO-8bf1eac9-10
0.204

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COc1cc(NC(=O)Nc2cccnc2)c(C(=O)N2C(C)CCCC2C)cc1OC

SAD-SAT-689b7d5a-7
0.204

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O=C(Nc1ccccc1OCC1(c2ccccn2)CCCC1)C1CCN(C(=O)CCl)CC1

MAK-UNK-a7992eb3-9
0.204

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CCc1nnc2c(=O)n(CC(=O)NCC3CCCCC3)c3cccnc3n12

MAR-TRE-b77b7921-22
0.204

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O=C(Nc1cnccc1CO)C(O)C1CCCCC1

CHA-KIN-ceadbd93-3
0.202

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O=C(c1ccccc1)N(CC1CCCCC1)S(=O)(=O)c1ccccc1F

WAR-XCH-bdd24732-37
0.202

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NC(=O)c1cc(CNC(=O)C(=O)Nc2cc(F)ccc2F)on1

WIL-UNI-1faa9b10-37
0.202

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O=C(NCc1ccccc1CN1CCC(O)C1)c1cncnc1

MAR-TRE-799db12b-89
0.202

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O=C(COCc1cc(-c2ccco2)on1)NC1CCCCC1

MAR-TRE-fd17a9b8-96
0.202

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CCC(NC(=O)NCc1cnccn1)c1ccccc1OCC(=O)N1CCCC1

BAR-COM-4e090d3a-27
0.202

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O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(C(=O)c1cocn1)C1CCCCC1

ALP-POS-ced8ea4d-13
0.202

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CC(C)Oc1ccc(N(C(=O)c2c[nH]cn2)C(C(=O)NCCc2ccno2)c2cccnc2)cc1

WIL-UNI-de614146-9
0.202

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CC(C)Oc1ccc(N(C(=O)c2cocn2)C(C(=O)NCCc2ccno2)c2cccnc2)cc1

ALP-UNI-fe744232-20
0.202

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Cc1nnc2c(=O)n(CC(=O)NCC3CCCCC3)c3cccnc3n12

MAR-TRE-b77b7921-16
0.200

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Discussion:

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