Molecule Details

NAU-LAT-b0463c38-3 View Submission
COC(=O)c1cc(-c2cccc(Cl)c2)cc2c1N(Cc1ncon1)C(=O)C2=O
Molecular Properties
SMILES:
COC(=O)c1cc(-c2cccc(Cl)c2)cc2c1N(Cc1ncon1)C(=O)C2=O
MW: 397.05
Fraction sp3: 0.11
HBA: 7
HBD: 0
Rotatable Bonds: 4
TPSA: 102.6
cLogP: 2.91
Covalent Warhead: ✗
Covalent Fragment: ✗

diketo group

Filter41_12_dicarbonyl

Ketone

Ester

O=C1C(=O)N(Cc2ncon2)c2ccc(Br)cc21

LOR-NOR-30067bb9-18

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N#Cc1cccc(CN2C(=O)C(=O)c3cccc(Br)c32)c1

LOR-NOR-30067bb9-11

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O=C1C(=O)N(Cc2ncon2)c2ccc(-c3cccc(Cl)c3)cc21

NAU-LAT-b0463c38-1
0.527

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COC(=O)c1cc(-c2cccc(Cl)c2)cc2c1NC(=O)C2=O

NAU-LAT-b0463c38-2
0.409

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O=C1CC(Oc2cc(Cl)cc(-c3ccc4c(c3)C(=O)C(=O)N4Cc3ncon3)c2)N1

NAU-LAT-b0463c38-4
0.357

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O=C1C(=O)N(Cc2ncon2)c2ccc(Br)cc21

LOR-NOR-30067bb9-18
0.337

View
N#Cc1cncc(-c2ccc3c(c2)C(=O)C(=O)N3Cc2ncon2)c1

NAU-LAT-b0463c38-6
0.321

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O=C1C(=O)N(Cc2ncon2)c2ccc(S(=O)(=O)N3CCCC3)cc21

JOE-NOR-ee0d220f-1
0.314

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N#Cc1cccc(CN2C(=O)C(=O)c3cc(-c4cccc(Cl)c4)ccc32)c1

NAU-LAT-b0463c38-9
0.294

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Cc1ccncc1CN1C(=O)C(=O)c2ccc(-c3cccc(Cl)c3)cc21

DAR-DIA-53551c05-3
0.288

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O=C1C(=O)N(Cc2cc(=O)[nH]c3ccccc23)c2cc(-c3cccc(Cl)c3)ccc21

DAR-DIA-53551c05-18
0.274

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O=C1C(=O)N(Cc2cncc3ccccc23)c2cc(-c3cccc(Cl)c3)ccc21

DAR-DIA-53551c05-12
0.272

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O=C(O)CNC(=O)c1ncc(-c2cccc(Cl)c2)cc1O

LON-WEI-1908424e-13
0.270

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O=C(Nc1cncc2ccccc12)[C@@H]1CN(Cc2ncon2)C(=O)c2ccc(Cl)cc21

PET-UNK-d62a9a75-1
0.262

View
O=C(Nc1cncc2ccccc12)C1CN(Cc2ncon2)C(=O)c2ccc(Cl)cc21

PET-UNK-d62a9a75-3
0.262

View
O=C1C(=O)N(Cn2nnc3ccccc32)c2cc(-c3cccc(Cl)c3)ccc21

DAR-DIA-53551c05-14
0.261

View
O=C1C(=O)N(C(=O)c2cc(=O)[nH]c3ccccc23)c2cc(-c3cccc(Cl)c3)ccc21

DAR-DIA-53551c05-17
0.254

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COC(=O)c1cc(Cl)ccc1NC(=O)c1conc1CCl

MAR-TRE-a78003aa-81
0.248

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CC(=O)NC(CNS(C)(=O)=O)c1cccc(Cl)c1

WIL-LEE-1f71e281-7
0.245

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CS(=O)(=O)NCC(NC(=O)CCl)c1cccc(Cl)c1

JOK-SYG-a0b0bf84-1
0.238

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CC1CCN(C(=O)Cn2nc3c(-c4nc(-c5cccc(Cl)c5)no4)cccn3c2=O)CC1

KOV-VNK-5e1a909f-49
0.234

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COCCNc1oc(-c2cccc(Cl)c2)nc1C#N

MAR-TRE-a3327163-89
0.231

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O=C(Cn1nc2c(-c3nc(-c4cccc(Cl)c4)no3)cccn2c1=O)NC1CCCC1

KOV-VNK-5e1a909f-39
0.231

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O=C(Cc1cccc(Cl)c1)NC1=NC(=O)c2ccccc21

RUB-POS-1325a9ea-22
0.231

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COc1cccc2ncc(NC(=O)Cc3cccc(Cl)c3)n12

EDJ-MED-6e43a462-3
0.227

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CS(=O)(=O)NCCOC(C(=O)Nc1cccnc1)c1cccc(Cl)c1

ADA-UNI-f8e79267-7
0.226

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Cc1[nH]ncc1CC(=O)Nc1cccc(Cl)c1

MIC-UNK-66895286-3
0.225

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O=C(NCCc1nc(-c2cccc(Cl)c2)no1)c1ccc2c(c1)C(=O)NC2=O

COM-UCB-8c7d23dc-3
0.225

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Cc1cccc2ncc(NC(=O)Cc3cccc(Cl)c3)n12

EDJ-MED-b24713dc-2
0.224

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Cc1ccc(OCCN2C(=O)C(=O)c3cccc(Cl)c32)cc1

LOR-NOR-30067bb9-5
0.224

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Cc1ncncc1NC(=O)C(c1cccc(Cl)c1)C(C)C

JAN-GHE-83b26c96-7
0.224

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COc1ncccc1N(C)C(=O)C1CCOc2ccc(Cl)cc21

LON-WEI-0a73fcb8-2
0.224

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CC1CCCN(C(=O)Cn2nc3c(-c4nc(-c5cccc(Cl)c5)no4)cccn3c2=O)C1

KOV-VNK-5e1a909f-48
0.224

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CC(NC(=O)CCl)c1cccc(Cl)c1

AAR-POS-0daf6b7e-10
0.223

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CNCCOC(C(=O)Nc1cccnc1)c1cccc(Cl)c1

ADA-UNI-f8e79267-10
0.223

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O=C1C(=O)N(Cc2ccc(Br)cc2)c2c(Br)cccc21

LOR-NEU-c8f11034-2
0.222

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Cc1ccncc1N1C(=O)C=C(c2cccc(Cl)c2)C1=O

VLA-UCB-00f2c2b3-5
0.222

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COc1ccc2ncc(NC(=O)Cc3cccc(Cl)c3)n2c1

EDJ-MED-6e43a462-2
0.221

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COc1ccc(C(Cc2cccc(Cl)c2)C(=O)Nn2cnc3ccccc32)cc1

ALP-POS-8ed8d9ec-3
0.220

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CC(C)Nc1cc(-c2c[nH]c(C(=O)N[C@H](CO)c3cccc(Cl)c3)c2)c(Cl)cn1

MAR-TRE-fffca54f-1
0.220

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C=C(Cc1ccon1)C(=O)N1CCN(Cc2cccc(Cl)c2)CC1

SEA-TRI-146a67b6-1
0.219

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O=C(Nc1cnccc1-c1ccccc1)Oc1cccc(Cl)c1

ALP-POS-ddb41b15-7
0.216

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CCn1cc(-c2cccc(Cl)c2)c(=O)n(-c2cccnc2)c1=O

PET-UNK-94460c07-6
0.216

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Cc1ccc(NC(=O)Cc2cccc(Cl)c2)cn1

EDG-MED-0da5ad92-13
0.216

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Cc1cc(CN(C(=O)NC2CC2)C(=O)C(C)c2cccc(Cl)c2)no1

TRY-UNI-9f475305-8
0.216

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Cn1cc(-c2cccc(Cl)c2)c(=O)n(-c2cccnc2)c1=O

PET-UNK-94460c07-5
0.215

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COc1ccnc(NC(=O)C(C#N)c2cccc(Cl)c2)c1

RIT-UNK-fa3975ff-1
0.214

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CCc1cccc(CC)c1NC(=O)CN1C(=O)C(=O)c2cc(OC)ccc21

LOR-NOR-30067bb9-9
0.214

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COc1ccccc1OCCN1C(=O)C(=O)c2cc(Br)cc(C)c21

LOR-NOR-30067bb9-4
0.214

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O=C(CCl)Nc1nc(=O)n(Cc2cccc(Cl)c2)cc1-c1cccnc1

MED-COV-4280ac29-3
0.214

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CC(C)(C)NC(=O)CN1C(=O)C(=O)c2cccc(Br)c21

LOR-NOR-30067bb9-12
0.214

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COC(OC)C(=O)N1CCN(Cc2cccc(Cl)c2)CC1

JOH-UNI-0e1753c1-1
0.214

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COC(C(=O)Nc1cncc2ccccc12)c1cccc(Cl)c1

VLA-UNK-9a7dc93f-7
0.212

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COC(=O)c1cc(NC(=O)NC(CO)c2cccc(F)c2)ccc1Cl

WIL-UNI-1faa9b10-31
0.212

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COC(=O)c1ccc(Cn2nc3c(-c4nc(-c5ccc(Cl)cc5)no4)cccn3c2=O)o1

KOV-VNK-5e1a909f-16
0.212

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CS(=O)(=O)Oc1ccc2cncc(NC(=O)Cc3cccc(Cl)c3)c2c1

PET-UNK-7fb4f80a-2
0.212

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CC(Cn1ccnc1C#N)c1cccc(Cl)c1

AAR-RCN-78cf61f7-1
0.212

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O=c1[nH]c2nccc(F)c2cc1-c1cccc(Cl)c1

MAT-POS-67c9d7d9-1
0.212

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O=C(Cc1cccc(Cl)c1)Nc1cccc2cn[nH]c12

EDJ-MED-c8e7a002-12
0.211

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O=c1[nH]cc(-c2cccc(Cl)c2)c(=O)n1-c1cccnc1

PET-UNK-4dc48bbe-3
0.211

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O=C(NCc1nncn1C1CC1)c1cccc(Cl)c1

NAU-LAT-e1818702-11
0.211

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COc1ccc(CN2C(=O)C(=O)c3cc(Br)cc(C)c32)cc1OC

LOR-NOR-30067bb9-7
0.211

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COc1ccc2c(NC(=O)Cc3cccc(Cl)c3)noc2c1

EDJ-MED-c8e7a002-1
0.211

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CO[C@@]1(C(=O)Nc2cncc3ccccc23)CN(Cc2ccon2)C(=O)c2ccc(Cl)cc21

PET-UNK-f360ae44-1
0.210

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COC1(C(=O)Nc2cncc3ccccc23)CN(Cc2ccon2)C(=O)c2ccc(Cl)cc21

PET-UNK-f360ae44-9
0.210

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COc1cccc(C(NC(=O)Cc2cccc(Cl)c2)c2nc3ccccc3[nH]2)c1

ALP-POS-ddb41b15-9
0.210

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COC(=O)C1(CN)CCOc2ccc(Cl)cc21

EDG-MED-21720aac-8
0.210

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COC(=O)C(C(=O)Nc1cnccc1C)c1cccc(Cl)c1

MAT-POS-1e5f28a7-1
0.209

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CC(C(=O)Nc1nncn1C1CC1)c1cccc(Cl)c1

BRU-CON-67e07230-1
0.209

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COc1ccn2c(NC(=O)Cc3cccc(Cl)c3)cnc2c1

EDJ-MED-6e43a462-1
0.209

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Cc1ccncc1N(C(=O)Cc1cccc(Cl)c1)c1ocnc1CO

BAR-COM-ebf5acce-8
0.208

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COc1c[nH]nc1N(C(=O)Cc1cccc(Cl)c1)c1cnccc1C

BAR-COM-ebf5acce-5
0.208

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O=C(Cc1cccc(Cl)c1)Nc1cn[nH]c1

MIC-UNK-66895286-1
0.208

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COC(=O)c1ccc(Cn2nc3c(-c4nc(-c5cccc(C)c5)no4)cccn3c2=O)o1

KOV-VNK-5e1a909f-14
0.207

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COC(=O)c1ccc(Cn2nc3c(-c4nc(-c5cccc(F)c5)no4)cccn3c2=O)o1

KOV-VNK-5e1a909f-17
0.207

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O=C(CCl)N1CCOc2cccc(-c3cccnc3)c21

TIM-UNK-6bd61028-2
0.207

View
O=C(Cc1cccc(Cl)c1)Nn1cnc2ccccc2c1=O

JAN-GHE-5a013bed-3
0.207

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O=C(Cc1cccc(Cl)c1)Nc1cncc2ncoc12

RUB-POS-1325a9ea-11
0.207

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NC(=O)Cn1cnc2c(nnn2-c2cccc(Cl)c2)c1=O

JAG-UCB-ef2c0e8e-1
0.207

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O=C(O)CNCC1CCCN(S(=O)(=O)/C=C/c2cccc(Cl)c2)C1

TAT-ENA-80bfd3e5-14
0.207

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COc1cc2c(NC(=O)Cc3cccc(Cl)c3)cncc2cn1

PET-UNK-f4e47ebd-1
0.207

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COc1cc2c(NC(=O)Cc3cccc(Cl)c3)cncc2cc1Cl

PET-UNK-b38839dc-2
0.207

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CS(=O)(=O)NCCC(C(=O)Nc1cccnc1)c1cccc(Cl)c1

ADA-UNI-f8e79267-8
0.207

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Cc1ccncc1NC(=O)C(C(=O)C(C)c1cccc(Cl)c1)c1cnccc1C

MAK-UNK-f203cb68-19
0.207

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O=C(CCl)N1CCN(c2cccc(Cl)c2)CC1

SAD-SAT-65574d3f-9
0.206

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Cc1nnn(NC(=O)Cc2cccc(Cl)c2)c1C

JAN-GHE-5a013bed-1
0.206

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Nc1ccc2ncc(NC(=O)Cc3cccc(Cl)c3)n2c1

EDJ-MED-6e43a462-10
0.205

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Cc1ccc2ncc(NC(=O)Cc3cccc(Cl)c3)n2c1

EDJ-MED-b24713dc-3
0.205

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COc1nnc2c(NC(=O)Cc3cccc(Cl)c3)c(O)ncn12

EDJ-MED-97c1bf5c-1
0.205

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COc1ncn2c(O)nnc2c1NC(=O)Cc1cccc(Cl)c1

EDJ-MED-7bb79bc5-1
0.205

View
COC(=O)c1ccc(Cn2c(=O)n(Cc3ccccc3)c(=O)c3ncccc32)o1

MAR-TRE-3e4e6814-30
0.205

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Cc1cccc2ncc(NC(=O)C3CCOc4ccc(Cl)cc43)n12

MAT-POS-51833a24-3
0.205

View
CC(=O)Nc1cnccc1-c1cc(C)c(NC(=O)C(C)c2cccc(Cl)c2)cn1

MAK-UNK-f203cb68-12
0.205

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CC(c1cccc(Cl)c1)N(CC(C)(C)NC(=O)OC(C)(C)C)C(=O)C1CCN(C(=O)CCl)CC1

SAD-SAT-29425be4-7
0.205

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O=C(Nn1cnc2ccccc21)C(Cc1cccc(Cl)c1)c1ccc(N2CCOCC2)cc1

ALP-POS-a3de0cb1-12
0.205

View
Cn1cnnc1NC(=O)Cc1cccc(Cl)c1

NAU-LAT-e1818702-7
0.204

View
Cc1nnc(NC(=O)Cc2cccc(Cl)c2)n1C

JAG-UCB-a3ef7265-15
0.204

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Cn1cnnc1NC(=O)Cc1cccc(Cl)c1

JAG-UCB-a3ef7265-17
0.204

View
Cc1ccncc1NC(=O)C(c1cccc(Cl)c1)C(C)C

JAN-GHE-83b26c96-9
0.204

View
Cc1ccncc1NC(=O)C(CO)c1cccc(Cl)c1

EDG-MED-0da5ad92-5
0.204

View
Cc1cccc([C@H](c2cccc(Cl)c2)N2CCN(C(=O)CCl)CC2)c1

MED-COV-4280ac29-7
0.204

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COC(=O)c1ccc(Cl)cc1S(=O)(=O)NC(=O)c1cncnc1

MAR-TRE-66ac689e-63
0.204

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Discussion:

Contributor: Nauris Narvaiss, Latvian Institute of Organic Synthesis - Mon, 17 Aug 2020 17:43:32 +0000