Molecule Details

BAR-COM-4e090d3a-38 View Submission
Cc1noc(CC(NC(=O)C(C)Cn2ccnc2)c2ccccc2)n1
Molecular Properties
SMILES:
Cc1noc(CC(NC(=O)C(C)Cn2ccnc2)c2ccccc2)n1
MW: 339.399
Fraction sp3: 0.33
HBA: 6
HBD: 1
Rotatable Bonds: 7
TPSA: 85.84
cLogP: 2.31082
Covalent Warhead: ✗
Covalent Fragment: ✗
Source
Enamine REAL: Z3353393504
Enamine Extended REAL: s_22____9322710____13755894
MolPort: MolPort-047-334-982
Order Status
Ordered: 2020-03-31
Synthesis Location: enamine
Shipped: 2020-05-07

O=C(Nc1ccccc1)Nc1cccnc1

AAR-POS-d2a4d1df-11

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Cc1noc(CC(NC(=O)NC(c2cncc(Br)c2)C2CC2)c2ccccc2)n1

BAR-COM-4e090d3a-46
0.444

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O=C(NC(Cn1ccnc1)c1ccccc1)c1cccc2ccnn12

MAT-POS-ea426761-31
0.364

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

BAR-COM-4e090d3a-28
0.343

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Cn1ccnc1CC(NC(=O)c1cncnc1)c1ccccc1

MAR-TRE-8190bb11-93
0.303

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

BAR-COM-0f94fc3d-7
0.291

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

BAR-COM-4e090d3a-36
0.290

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O=C(NC(Cc1ncc[nH]1)c1ccccc1)c1cncnc1

MAR-TRE-8190bb11-6
0.286

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O=C(CCc1c[nH]nn1)NC(Cn1cccn1)c1ccccc1

LON-WEI-8f408cad-6
0.282

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Cc1ccncc1NC(=O)C(CN1CCC(O)CC1)c1ccccc1

SAM-UNK-2684b532-10
0.276

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Cc1nn(C)c(NC(=O)NC(Cc2ccc(O)cc2)C(=O)NC(CNS(N)(=O)=O)c2ccccc2)c1Cl

CHA-KIN-bfe9b535-7
0.275

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Cn1cc(Cl)c(NC(=O)NC(Cc2ccc(O)cc2)C(=O)NC(CNS(N)(=O)=O)c2ccccc2)n1

CHA-KIN-bfe9b535-4
0.275

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O=C(NC(Cc1nnc[nH]1)c1ccccc1)c1cncnc1

MAR-TRE-4f781e27-4
0.273

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COCC(C(=O)Nc1cnccc1C)c1ccccc1

BEN-DND-93268d01-2
0.271

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O=C(CCc1cnn[nH]1)NC(Cn1cccn1)c1ccccc1

BAR-COM-4e090d3a-30
0.269

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COc1cccc(CC(NC(=O)c2cncnc2)c2ccccc2)c1

MAR-TRE-9d18ae8c-24
0.269

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Cc1ccncc1NC(=O)C(CO)c1ccccc1

BEN-DND-93268d01-3
0.269

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CNC(=O)CC(NC(=O)c1cncnc1)c1ccccc1

MAR-TRE-8190bb11-11
0.266

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O=C(CCn1ccnc1)N(c1ccccc1)C1C=CS(=O)(=O)C1

JAN-GHE-4287bd1a-8
0.265

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Cc1ccncc1NC(=O)C(C)Cc1ccccc1

BEN-DND-93268d01-14
0.263

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Cc1ccncc1NC(=O)C(C)c1ccccc1

AHN-SAT-202241f6-1
0.261

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Cc1ccncc1NC(=O)C(C)c1ccccc1

TRY-UNI-714a760b-17
0.261

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Cc1cccc(NC(=O)NC(Cc2ccc(O)cc2)C(=O)NC(CNS(N)(=O)=O)c2ccccc2)n1

CHA-KIN-bfe9b535-2
0.261

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Cc1noc(CCC(=O)Nc2ccc(N)nc2)n1

MAR-TRE-67513f76-44
0.260

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CC(NC(=O)C(Cc1ccccc1)NC(=O)c1ccco1)c1ncco1

BAR-COM-4e090d3a-7
0.260

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Cc1ccncc1NC(=O)C(F)c1ccccc1

ABI-SAT-4d06482b-1
0.258

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Cc1ccncc1NC(=O)[C@H](CNS(C)(=O)=O)c1ccccc1

DAN-RED-da448e80-1
0.257

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

DRE-WAB-eb790b7a-1
0.257

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Cc1ccncc1NC(=O)[C@@H](CNS(C)(=O)=O)c1ccccc1

PED-UNI-5b7f1100-1
0.257

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Cc1ccncc1NC(=O)[C@@H](CNS(C)(=O)=O)c1ccccc1

PED-UNI-8d53fd73-1
0.257

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CS(=O)(=O)NCC(Nc1ccc(O)cc1Oc1cccnc1)c1ccccc1

MAK-UNK-f0bfc2e0-3
0.257

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CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NC(CN1CCN(C(=O)CCl)CC1)c1ccccc1

NIM-UNI-ed9fc491-4
0.254

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CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NC(CN1CC2CC1CN2C(=O)CCl)c1ccccc1

MAK-UNK-10799360-26
0.252

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CCc1cnn(C)c1NC(=O)NC(Cc1ccc(O)cc1)C(=O)NC(CNS(N)(=O)=O)c1ccccc1

CHA-KIN-bfe9b535-3
0.252

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NS(=O)(=O)NCC(NC(=O)C(Cc1ccc(O)cc1)NC(=O)Nc1cc2ccccc2cn1)c1ccccc1

CHA-KIN-bfe9b535-6
0.252

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Cc1nc(C(NC(=O)c2cncnc2)c2ccccc2)no1

MAR-TRE-4f781e27-51
0.250

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NS(=O)(=O)NCC(NC(=O)C(Cc1ccc(O)cc1)NC(=O)Nc1c(F)cc(F)cc1F)c1ccccc1

CHA-KIN-bfe9b535-8
0.250

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

NIM-UNI-bb9030bf-5
0.250

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C=CC(=O)NC(C(=O)NCc1ccccc1)c1cccnc1

NIM-UNI-bb9030bf-1
0.250

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Nc1ncncc1CNC(=O)Nc1ccccc1OCCn1ccnc1

BAR-COM-4e090d3a-5
0.248

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Cc1noc(COc2cc(Cl)cc(CC(=O)Nc3cnccc3C)c2)n1

CHO-MSK-6e55470f-5
0.248

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CCC(=O)Nc1ccc(N(Cc2ccsc2)C(=O)Cn2ccnc2)cc1

RAL-THA-d07c7800-6
0.248

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Cc1ccccc1CC(=O)NCc1cccc(Cn2ccnc2)c1

AAR-UNI-c25c2f1e-101
0.245

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

ADA-UNI-f8e79267-2
0.245

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CNCCC(C(=O)Nc1cccnc1)c1ccccc1

ADA-UNI-f8e79267-5
0.245

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CC(=O)N1CCCC1C(=O)NCC(NC(=O)Cn1cncn1)c1ccccc1

BAR-COM-4e090d3a-59
0.243

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

ADA-UNI-f8e79267-1
0.243

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Cc1c(O)cncc1NC(=O)C(C)c1ccccc1

BEN-DND-93268d01-16
0.242

View
O=C(CC(c1ccccc1)c1ccccc1)Nc1cccnc1

AUS-ARG-7cfdce8f-11
0.242

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CS(=O)(=O)NC[C@@H](C(=O)N1CCOc2ccncc21)c1ccccc1

DAN-RED-da448e80-4
0.241

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O=C(CCn1ccnn1)NC(CN1CCOCC1)c1ccccc1

BAR-COM-4e090d3a-45
0.241

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

ALP-POS-90c18d1d-1
0.241

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

BAR-COM-4e090d3a-19
0.240

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O=C(NC(CN1CCCC1=O)c1ccccc1)c1cncnc1

MAR-TRE-8190bb11-90
0.240

View
CS(=O)(=O)NCC(C(=O)Nc1cccnc1)c1ccccc1

PET-SGC-b0f8bd49-1
0.240

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CS(=O)(=O)NC[C@H](C(=O)Nc1cccnc1)c1ccccc1

BEN-DND-362d364a-12
0.240

View
CS(=O)(=O)NCC(C(=O)Nc1cccnc1)c1ccccc1

PET-SGC-d0156db4-1
0.240

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

DRE-WAB-ae4a693c-1
0.240

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CNCCOC(C(=O)Nc1cccnc1)c1ccccc1

ADA-UNI-f8e79267-4
0.240

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O=C(O)CC(Nc1c[nH]nc1CCl)c1ccccc1

MAR-TRE-423310b6-62
0.240

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

NIM-UNI-bb9030bf-6
0.240

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

AAR-UNI-c25c2f1e-67
0.239

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Cc1cccc(Cl)c1NC(=O)NC(Cc1ccc(O)cc1)C(=O)NC(CNS(N)(=O)=O)c1ccccc1

CHA-KIN-bfe9b535-5
0.238

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C=CC(=O)NC(C(=O)Nc1ccc(OC)cc1)c1cccnc1

RAL-MED-9a5eb9cb-7
0.238

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C=CC(=O)N(c1cc(C(C)(C)C)on1)C(C(=O)NCc1ccccc1)c1cccnc1

NIM-NMI-8bb27a2b-10
0.237

View
C=CC(=O)N(c1cc(C(C)(C)C)on1)C(C(=O)NCCC(C)C)c1cccnc1

NIM-NMI-8bb27a2b-4
0.237

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C=CC(=O)NC(C(=O)NCc1ccc2ccccc2c1)c1cccnc1

NIM-UNI-bb9030bf-8
0.236

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O=C(CCc1cncnc1)NC(CNC(=O)C1CC1)c1ccccc1

BAR-COM-4e090d3a-67
0.236

View
CC(C(=O)Nc1cnccc1O)c1ccccc1

BEN-DND-93268d01-15
0.234

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

BAR-COM-4e090d3a-12
0.234

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CC[C@H](NC(=O)c1c(O)c(-c2ccccc2)nc2ccccc12)c1ccccc1

HAO-BIO-c9aafde3-4
0.234

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CC(C(=O)Nc1cncnc1)c1ccccc1

BEN-DND-93268d01-1
0.233

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C[C@@H](C(=O)Nc1cncnc1)c1ccccc1

BEN-DND-03406596-12
0.233

View
CC(C(=O)Nc1cncnc1)c1ccccc1

BEN-DND-03406596-4
0.233

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C[C@H](C(=O)Nc1cncnc1)c1ccccc1

BEN-DND-03406596-11
0.233

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CC(=O)NC(C(=O)N1CCCC1C(=O)Nc1cccnc1)c1ccccc1

MAR-TRE-2fd8122f-16
0.232

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

NIM-UNI-bb9030bf-4
0.232

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CNCc1cc(-c2ccccc2F)n(Cn2ccnc2)c1

MAK-UNK-0955449e-6
0.231

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CC(=O)c1ccc(F)cc1NC(=O)NC(Cc1ccc(O)cc1)C(=O)NC(CNS(N)(=O)=O)c1ccccc1

CHA-KIN-bfe9b535-9
0.230

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CNCc1cc(-c2ccccc2F)n(C(C(=O)NC)c2cccnc2)c1

MAK-UNK-0955449e-3
0.230

View
O=C(NC(c1ccccc1)C1CCOCC1)c1cncnc1

MAR-TRE-8190bb11-56
0.230

View
Cc1c(N)cncc1NC(=O)C(C)c1ccccc1

TRY-UNI-714a760b-14
0.229

View
NS(=O)(=O)NCC(NC(=O)C(Cc1ccc(O)cc1)NC(=O)Nc1ccsc1)c1ccccc1

CHA-KIN-bfe9b535-1
0.229

View
CS(=O)(=O)NC[C@@H](C(=O)N1CCc2ccncc21)c1ccccc1

DAN-RED-da448e80-2
0.227

View
O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(C(=O)c1ccco1)c1nc(-c2ccccc2)cs1

ALP-POS-b0bc6a46-3
0.227

View
O=C(CCn1ccnc1)N[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21

EDG-MED-90036822-54
0.227

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O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(C(=O)c1ccco1)c1nc(-c2ccccc2)cs1

ALP-POS-02c6a514-3
0.227

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

MAR-TRE-3e4e6814-1
0.226

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

PET-SGC-d5b502b1-1
0.226

View
CC(C)CCNC(=O)c1nc(Cc2ccccc2)n(-c2ccccc2)n1

AAR-UNI-c25c2f1e-23
0.226

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

WIL-WAB-6ef46ddb-1
0.226

View
CO[C@H](C)C(=O)Nc1cnccc1C

ERI-UCB-5b47150d-1
0.225

View
CO[C@H](C)C(=O)Nc1cnccc1C

MAT-POS-590ac91e-1
0.225

View
CO[C@@H](C)C(=O)Nc1cnccc1C

MAT-POS-590ac91e-2
0.225

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

MAR-TRE-6a44bbf2-57
0.224

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

BAR-COM-655b106d-2
0.224

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O=C(NC1CC(Cn2ccnc2)CC1O)c1cncnc1

MAR-TRE-be9ff7d2-30
0.223

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Cn1nccc1C(NC(=O)c1cncnc1)c1cccnc1

MAR-TRE-a9136c7b-93
0.223

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C=CC(=O)NC(C(=O)NCc1cc2ccccc2o1)c1cccnc1

NIM-UNI-bb9030bf-9
0.223

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O=C(Cn1ccnc1)N[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21

EDG-MED-90036822-18
0.223

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CC(c1ccccc1)N(C(=O)c1cocn1)C(C(=O)NCCc1cccc(F)c1)c1cccnc1

ALP-POS-ced8ea4d-54
0.222

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Discussion:

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