Molecule Details

TAT-ENA-80bfd3e5-40 View Submission
CC(CNC(=O)CC(O)(c1nccn1C)C(F)(F)F)c1ccccc1
Molecular Properties
SMILES:
CC(CNC(=O)CC(O)(c1nccn1C)C(F)(F)F)c1ccccc1
MW: 355.15
Fraction sp3: 0.41
HBA: 4
HBD: 2
Rotatable Bonds: 6
TPSA: 67.15
cLogP: 2.48
Covalent Warhead: ✗
Covalent Fragment: ✗
Source
Enamine SCR: Z250852912
Enamine REAL: Z250852912
Mcule: MCULE-9566144973
MolPort: MolPort-009-470-913

Long aliphatic chain

C[C@@H](CNC(=O)NCc1ccccc1NC(=O)NC1CC1)c1ccccc1

AAR-UNI-c25c2f1e-38
0.312

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C[C@@H](CNC(=O)NCc1ccccc1-n1ccnc1)c1ccc(F)cc1

AAR-UNI-c25c2f1e-84
0.302

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CC(NC(=O)NC(Cc1nccn1C)c1ccccc1)c1ncco1

BAR-COM-4e090d3a-28
0.295

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Cn1ccnc1CC(NC(=O)c1cncnc1)c1ccccc1

MAR-TRE-8190bb11-93
0.293

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Cn1c(SCC(=O)Nc2nccs2)nnc1C(O)c1ccccc1

MAR-TRE-fd17a9b8-43
0.265

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Cc1ccccc1C(C(=O)NCC(O)Cn1ccnn1)c1ccccc1

BAR-COM-4e090d3a-12
0.258

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O=C(NCCC(c1ccccc1)c1ccccc1)c1cnccn1

AUS-ARG-7cfdce8f-13
0.256

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Cc1ccnn1CC(=O)NCC(NC(=O)C(C)C#N)c1ccccc1

BAR-COM-0f94fc3d-7
0.255

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Cn1ccnc1C(NC(=O)c1cncnc1)c1ccc(F)c(F)c1

MAR-TRE-a9136c7b-35
0.253

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C[C@@H](NC(=O)Cn1c(=O)c(=O)n(C)c2ncccc21)c1ccccc1

MAR-TRE-3e4e6814-1
0.250

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CC(NC(=O)C1CCN(CCc2c[nH]c3ncccc23)CC1)c1ccccc1

MAR-TRE-3159af1a-24
0.248

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Cc1ccn(CC(=O)NCc2nccn2CCc2ccccc2)c(=O)c1

BAR-COM-0f94fc3d-4
0.248

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Cn1c([C@@H](NC(=O)Cc2ccncc2)c2ccccc2)nc2ccccc21

BAR-COM-655b106d-2
0.247

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COCCNC(=O)C[C@H]1Sc2ncccc2N(CC(C)C)C1=O

MAR-TRE-67513f76-50
0.245

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Cn1cc(CCNC(=O)Cc2cccc(F)c2)c2cccnc21

MAR-TRE-3159af1a-53
0.245

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Cn1ccnc1SCC(=O)Nc1sccc1C#N

MAR-TRE-a3327163-61
0.239

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Cn1ccnc1C(NC(=O)c1cncnc1)c1ccc(F)cc1

MAR-TRE-66ac689e-85
0.239

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C[C@H](NC(=O)NCCNc1ccccc1)c1cccc(-n2ccnc2)c1

AAR-UNI-c25c2f1e-67
0.238

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Cc1ccncc1NC(=O)CC(CNS(C)(=O)=O)c1ccccc1

PET-SGC-d5b502b1-1
0.237

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Cc1ccncc1NC(=O)CC(CNS(C)(=O)=O)c1ccccc1

WIL-WAB-6ef46ddb-1
0.237

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CC(C)[C@@H](NC(=O)Cc1ccccc1)C(=O)Nc1ccc(N)nc1

MAR-TRE-74c6519b-52
0.237

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Cc1onc(-c2ccccc2)c1C(=O)N(Cc1nccn1C)C1CC1

MAT-POS-ea426761-35
0.235

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CC(=O)NCC(OC(=O)c1cncc2ccccc12)c1ccccc1

UNK-UNK-2ede4078-104
0.235

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CCn1c(=O)c(=O)n(CC(=O)N[C@H](C)c2ccccc2)c2cccnc21

MAR-TRE-3e4e6814-3
0.235

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CS(=O)(=O)NCC(CC(=N)N)c1ccccc1

MAK-UNK-27459e11-6
0.235

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O=C(O)C(C(O)c1ccccc1)n1ccn(C(C(=O)O)C(O)c2ccccc2)c1=[Au+]Cl

MAR-TRE-d3c2bf0e-39
0.235

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Cn1ccnc1C(NC(=O)c1cncnc1)c1ccc(Br)cc1

MAR-TRE-8190bb11-89
0.234

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Cn1ccnc1C(NC(=O)c1cncnc1)c1ccc(Cl)cc1

MAR-TRE-66ac689e-56
0.234

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C[C@@H](C[C@@H](C)Nc1ccccc1)c1ccccc1

LEI-UNA-45e2e23e-1
0.234

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Cn1ccnc1SCC(=O)Nc1ccc(C#N)cc1

MAR-TRE-a3327163-42
0.233

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O=C(Cn1ccnc1[N+](=O)[O-])NCc1ccccc1

LON-WEI-1908424e-1
0.233

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CC(=O)NCCc1ccccc1

ANT-DIA-b7f58f21-4
0.233

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O=C(NCCc1ccccc1)[C@@H](c1ccccc1)N1Cc2ccccc2C1=O

LON-WEI-b2874fec-22
0.232

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Cc1ccncc1C(C(=O)NC(C)c1ccccc1)N(C(=O)c1ccco1)c1ccc(C(C)(C)C)cc1

ALF-EVA-46063d6e-5
0.232

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O=C(Nc1cccnc1)C(c1ccccc1)N1CCS(=O)(=O)CC1

MAR-TRE-2fd8122f-90
0.232

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CS(=O)(=O)NCC(CC(=O)Nc1cccnc1)c1ccccc1

TAM-UNI-c140e31a-10
0.232

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COCC(C(=O)Nc1cnccc1C)c1ccccc1

BEN-DND-93268d01-2
0.231

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CNCCC(C(=O)Nc1cccnc1)c1ccccc1

ADA-UNI-f8e79267-5
0.231

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COc1cccc(C(NC(=O)c2cncnc2)c2nccn2C)c1

MAR-TRE-799db12b-19
0.230

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COCCCNC(=O)C[C@H]1Sc2ncccc2N(C)C1=O

MAR-TRE-9c797165-81
0.230

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CN1CCN(C(=O)CCC(=O)O)c2cccnc21

MAR-TRE-67513f76-39
0.230

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Cc1ccncc1NC(=O)C(F)c1ccccc1

ABI-SAT-4d06482b-1
0.230

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CCCNC(=O)C[C@H]1Sc2ncccc2N(C)C1=O

MAR-TRE-7f7bb9f0-36
0.229

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COc1ccc(C(NC(=O)c2cncnc2)c2nccn2C)cc1

MAR-TRE-799db12b-28
0.229

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C[C@@H](NC(=O)C[C@H]1Sc2ncccc2N(C)C1=O)c1cccnc1

MAR-TRE-d0525fbf-74
0.229

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Cc1nnc2c(=O)n(CC(=O)N[C@@H](C)c3ccccc3)c3cccnc3n12

MAR-TRE-3e4e6814-36
0.229

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CS(=O)(=O)NCC(C(=N)N)c1ccccc1

MAK-UNK-27459e11-13
0.228

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Cc1ccncc1NC(=O)C[C@H](c1ccccc1)N1CCC(O)CC1

ALP-POS-90c18d1d-1
0.228

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CCCN1C(=O)[C@@H](CC(=O)NCCN(C)C)Sc2ncccc21

MAR-TRE-67513f76-34
0.228

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COCCNC(=O)Cn1c(=O)n(-c2ccccc2)c2ncccc21

MAR-TRE-3e4e6814-18
0.228

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CC(c1ccccc1)C(Nc1cnc(CCl)[nH]1)C(=O)O

MAR-TRE-87acfbcc-35
0.227

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COC(=O)C(Cc1ccccc1)C(C)NC(=O)C(C)n1ccnc1

BAR-COM-4e090d3a-36
0.227

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O=C(CC(c1ccccc1)c1ccccc1)Nc1cccnc1

AUS-ARG-7cfdce8f-11
0.226

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CS(O)(O)NCCC(c1ccccc1)C(O)Nc1ccccn1

AND-WAB-bfd3647f-1
0.226

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CS(=O)(=O)NCCC(c1ccccc1)C(O)Nc1ccccn1

AND-WAB-6ed53ced-1
0.226

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Cn1nncc1CC(=O)N[C@@H](c1ccccc1)c1nc2ccccc2n1C

BAR-COM-655b106d-1
0.225

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Cn1nncc1CC(=O)NC(c1ccccc1)c1nc2ccccc2n1C

BAR-COM-4e090d3a-6
0.225

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Cn1c([C@@H](NC(=O)Cc2cnnn2CN2CCC2)c2ccccc2)nc2ccccc21

BAR-COM-655b106d-6
0.225

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O=C(O)C(C(=O)Oc1csc(CCl)n1)c1ccccc1

MAR-TRE-36bf7dba-30
0.225

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CN1[C@H]2CC[C@H]1CC(OC(=O)[C@@H](CO)c1ccccc1)C2

MAR-TRE-fffca54f-75
0.225

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COCCNC(=O)[C@@H](c1ccccc1)N1Cc2ccccc2C1=O

LON-WEI-b2874fec-20
0.224

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N#Cc1cnc(SCC(=O)NCCc2ccccc2)nc1N

MAR-TRE-0fda4e82-1
0.224

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CC(C)[C@@H](N)C(=O)NCC(=O)Nc1cccnc1-n1cccn1

MAR-TRE-67513f76-30
0.224

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Cn1c([C@@H](NC(=O)Cc2cnnn2CN)c2ccccc2)nc2ccccc21

BAR-COM-655b106d-5
0.224

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Cn1cncc1C(=O)N(c1ccc(C(C)(C)C)cc1)C(C(=O)NCCc1cccc(F)c1)c1cccnc1

ALP-POS-02c6a514-22
0.224

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NC(=O)C[S@@+]([O-])C(c1ccccc1)c1ccccc1

LON-WEI-1908424e-16
0.224

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O=C(O)C(Nc1cnc(CCl)[nH]1)c1ccccc1

MAR-TRE-87acfbcc-50
0.224

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O[C@@H](CNc1ccccn1)c1ccccc1

SRE-UNK-d6ec0668-1
0.222

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O[C@H](CNc1ccccn1)c1ccccc1

SRE-UNK-f31cebfc-1
0.222

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CNCn1nncc1CC(=O)N[C@@H](c1ccccc1)c1nc2ccccc2n1C

BAR-COM-655b106d-7
0.222

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C[C@@H](c1ccccc1)N(C(=O)c1c[nH]cn1)C(C(=O)NCCc1cccc(F)c1)c1cccnc1

BRU-THA-92256091-6
0.222

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O=C(CC(O)O)NCCCc1ccccc1

NEL-UNI-1464a899-4
0.222

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CCc1nnc2c(=O)n(CC(=O)N[C@@H](C)c3ccccc3)c3cccnc3n12

MAR-TRE-4b834d9a-87
0.222

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C[C@@H](NC(=O)c1ccccc1NC(=O)CCl)c1ccccc1

MAR-TRE-6a44bbf2-57
0.222

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Cc1ccc(Cn2c(=O)c(=O)n(CC(=O)N[C@@H](C)c3ccccc3)c3cccnc32)cc1

MAR-TRE-f6f5f473-40
0.222

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N[C@H](CC(=O)Nc1ccc(NC(=O)C2CC2)nc1)c1ccccc1

MAR-TRE-04c86cea-19
0.221

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O=C(CC(=O)Nc1ccncc1)Nc1ccccc1

GIA-UNK-3f36037a-7
0.221

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Cn1cc(C(=O)N(c2ccc(C(C)(C)C)cc2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)n(C)c1=O

ALP-POS-305f6ec3-56
0.220

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COCCn1cc(CC(=O)NCc2ccccc2)c2cccnc21

MAR-TRE-3159af1a-14
0.220

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Cc1nccn1CC(C)CNC(=O)c1cncnc1

MAR-TRE-be9ff7d2-43
0.220

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O=C(COc1ccccc1)NCCc1ccccc1

ALE-UNK-fca05062-4
0.220

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CC(C(=N)N)S(=O)(=O)NCCc1ccccc1

MAK-UNK-27459e11-2
0.220

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O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(Cc1ccccc1)C(=O)c1c[nH]cn1

BRU-THA-92256091-7
0.219

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Cc1noc(CC(NC(=O)C(C)Cn2ccnc2)c2ccccc2)n1

BAR-COM-4e090d3a-38
0.219

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CC(=O)N[C@H](C(=O)NCC#CBr)[C@H](C)OCC1(c2ccccn2)CCCC1

MAK-UNK-1bb0b7ee-3
0.219

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CS(=O)(=O)NCCC(C(=O)Nc1cccnc1)c1ccccc1

ADA-UNI-f8e79267-2
0.219

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CC(C(=O)Nc1cnccc1O)c1ccccc1

BEN-DND-93268d01-15
0.218

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CN1CCN(CC(=O)C(C#N)c2ccccc2)CC1

MAR-TRE-0fda4e82-27
0.218

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Cc1ccncc1NC(=O)C(C)c1ccccc1

AHN-SAT-202241f6-1
0.218

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Cc1ccncc1NC(=O)C(C)c1ccccc1

TRY-UNI-714a760b-17
0.218

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O=C(O)C(C(=O)c1nc(O)sc1CCl)c1ccccc1

MAR-TRE-aca67d11-10
0.218

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CC(C)(CNC(=O)NCc1ccccc1-n1ccnc1)c1ccccc1

AAR-UNI-c25c2f1e-43
0.218

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CC(=O)Nc1ccc(N(C(=O)CCl)C(C(=O)NC2CCCCC2)c2ccccc2)cc1

MAR-LAB-efb042c5-2
0.218

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O=C(Nc1ccccc1)Nc1c(F)ncc2nccn12

SID-ELM-b654bfa2-6
0.217

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CCCN1C(=O)[C@@H](CC(=O)O)Sc2ncccc21

MAR-TRE-7f7bb9f0-60
0.217

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N#Cc1cccnc1SCC(=O)Nc1ccccc1

MAR-TRE-1c920f6f-42
0.217

View
CC(C)NC(=O)C(c1cccnc1)N(C(=O)c1cocn1)c1ccc(C(C)(C)C)cc1

ALP-POS-88a7a97e-7
0.217

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CN1C(=O)[C@@H](CC(=O)NCc2ccccc2F)Sc2ncccc21

MAR-TRE-4b834d9a-85
0.217

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CC(C(=O)Nc1cncnc1)c1ccccc1

BEN-DND-03406596-4
0.217

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CC(C(=O)Nc1cncnc1)c1ccccc1

BEN-DND-93268d01-1
0.217

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Discussion:

Contributor: Tatiana Matviyuk, Enamine - Wed, 24 Jun 2020 20:29:01 +0000