Molecule Details

VLA-UNK-792b5d03-4 View Submission
O=c1[nH]cc(-c2cc(-c3cc(Cl)c(F)c(OCc4ccccc4Cl)c3)c(=O)n(-c3cccnc3)c2)c(=O)[nH]1
Molecular Properties
SMILES:
O=c1[nH]cc(-c2cc(-c3cc(Cl)c(F)c(OCc4ccccc4Cl)c3)c(=O)n(-c3cccnc3)c2)c(=O)[nH]1
MW: 550.06
Fraction sp3: 0.04
HBA: 6
HBD: 2
Rotatable Bonds: 6
TPSA: 109.84
cLogP: 4.97
Covalent Warhead: ✗
Covalent Fragment: ✗

branched_polycyclic_aromatic

O=c1[nH]cc(-c2cc(-c3cc(Cl)cc(OCc4ccccc4Cl)c3)c(=O)n(-c3cccnc3)c2)c(=O)[nH]1

VLA-UNK-792b5d03-3
0.697

View
O=c1[nH]cc(-c2cc(-c3cc(Cl)cc(OCc4ccccc4F)c3)c(=O)n(-c3cccnc3)c2)c(=O)[nH]1

VLA-UNK-792b5d03-2
0.598

View
O=c1[nH]cc(-c2cc(-c3cc(Cl)cc(OCc4ccccc4)c3)c(=O)n(-c3cccnc3)c2)c(=O)[nH]1

VLA-UNK-792b5d03-1
0.538

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O=C1c2cc(F)c(Cl)cc2C(c2ccccc2)C(=O)N1c1cccnc1

MAK-UNK-9e4a73aa-3
0.276

View
Cc1c(F)c(Cl)cc2c1c(=O)n(-c1cccnc1)c(=O)n2-c1ccccc1

MAK-UNK-9e4a73aa-35
0.276

View
O=c1c2cc(Cl)c(F)cc2n(-c2ccccc2)c(=O)n1-c1cccnc1

MAK-UNK-9e4a73aa-12
0.264

View
Cc1ccncc1-n1cc(-c2c[nH]c(=O)[nH]c2=O)c(-c2cc(Cl)cc(OCCC(F)(F)F)c2)cc1=O

DAR-DIA-d6e5861b-7
0.260

View
CCCOc1cc(Cl)cc(-c2cc(=O)n(-c3cnccc3C)cc2-c2c[nH]c(=O)[nH]c2=O)c1

DAR-DIA-d6e5861b-8
0.259

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

PET-UNK-4dc48bbe-3
0.258

View
O=c1c2cc(F)c(Cl)cc2n(-c2cccnc2)c(=O)n1-c1cccnc1

MAK-UNK-9e4a73aa-18
0.256

View
O=c1c2cc(F)c(Cl)cc2n(-c2ccccc2)c(=O)n1-c1cccnc1

MAK-UNK-9e4a73aa-27
0.256

View
O=c1c2cc(F)c(Cl)cc2n(-c2ccccc2)c(=O)n1-c1cccnc1

MAK-UNK-9e4a73aa-24
0.256

View
O=c1c2cc(F)c(Cl)cc2n(-c2ccccc2)c(=O)n1-c1cccnc1

MAK-UNK-9e4a73aa-25
0.256

View
O=c1c2cc(F)c(Cl)cc2n(-c2ccccc2)c(=O)n1-c1cccnc1

MAK-UNK-9e4a73aa-23
0.256

View
O=c1c2cc(F)c(Cl)cc2n(-c2ccccc2)c(=O)n1-c1cccnc1

RAI-NOV-c18e0037-2
0.256

View
O=c1c2cc(F)c(Cl)cc2n(-c2ccccc2)c(=O)n1-c1cccnc1

MAK-UNK-9e4a73aa-26
0.256

View
O=c1c2cc(F)c(Cl)cc2n(-c2ccccc2)c(=O)n1-c1cccnc1

MAK-UNK-9e4a73aa-22
0.256

View
Cc1cccc(-n2c(=O)n(-c3cccnc3)c(=O)c3cc(F)c(Cl)cc32)c1

MAK-UNK-9e4a73aa-33
0.252

View
Cc1ccc(-n2c(=O)n(-c3cccnc3)c(=O)c3cc(F)c(Cl)cc32)cc1

MAK-UNK-9e4a73aa-34
0.250

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O=c1c2nc(F)c(Cl)cc2n(-c2ccccc2)c(=O)n1-c1cccnc1

MAK-UNK-9e4a73aa-20
0.250

View
O=c1c2cc(F)c(Cl)cc2n(-c2cccc(Cl)c2)c(=O)n1-c1cccnc1

RAI-NOV-c18e0037-3
0.248

View
O=c1c(-c2cccnc2)cc2cc(F)c(Cl)cc2n1-c1ccccc1

RAI-NOV-c18e0037-5
0.246

View
O=C1c2cc(F)c(Cl)cc2N(c2ccccc2)C(=O)C1c1cccnc1

MAK-UNK-9e4a73aa-2
0.246

View
O=c1c2cc(F)c(Cl)cc2n(-c2ccncc2)c(=O)n1-c1cccnc1

MAK-UNK-9e4a73aa-19
0.246

View
O=C(Cc1cc(Cl)c(F)c(OCc2ccc(F)cc2Cl)c1)Nc1cncc2ccccc12

DAR-DIA-0587064e-9
0.243

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

PET-UNK-94460c07-5
0.242

View
O=c1[nH]cc(-c2cn(-c3cncc4ccccc34)c(=O)cc2-c2cc(Cl)cc(OCCC(F)(F)F)c2)c(=O)[nH]1

DAR-DIA-d6e5861b-3
0.240

View
O=C(Nc1cncc2ccccc12)C1CCNc2c(OCc3ccccc3Cl)cc(Cl)cc21

DAR-DIA-0587064e-23
0.240

View
CCCOc1cc(Cl)cc(-c2cc(=O)n(-c3cncc4ccccc34)cc2-c2c[nH]c(=O)[nH]c2=O)c1

DAR-DIA-d6e5861b-4
0.238

View
CCOc1cc(-c2cnccc2C)cn(-c2cc(Cl)cc(N3CCCC3=O)c2)c1=O

BEN-VAN-5787f7d3-7
0.237

View
O=C(NCCc1ccccc1Cl)Nc1cccnc1

MAK-UNK-d1e89583-8
0.235

View
O=c1c2cc(F)c(Cl)cc2n(-c2ccccn2)c(=O)n1-c1cccnc1

MAK-UNK-9e4a73aa-17
0.234

View
CCOc1cc(-c2cnccc2C)cn(-c2cc(Cl)cc(C(=O)Nc3ccco3)c2)c1=O

BEN-VAN-5787f7d3-9
0.233

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

PET-UNK-94460c07-6
0.232

View
O=c1c2cc(F)c(Cl)cc2n(-c2ccccc2)c(=S)n1-c1cccnc1

MAK-UNK-9e4a73aa-7
0.232

View
O=c1n(-c2cccnc2)c(=S)c2cc(F)c(Cl)cc2n1-c1ccccc1

MAK-UNK-9e4a73aa-8
0.232

View
O=c1c2cc(F)c(F)cc2n(-c2ccccc2)c(=O)n1-c1cccnc1

MAK-UNK-9e4a73aa-11
0.231

View
Cc1ccccc1-n1c(=O)n(-c2cccnc2)c(=O)c2cc(F)c(Cl)cc21

MAK-UNK-9e4a73aa-32
0.231

View
O=c1c2cc(Cl)c(Cl)cc2n(-c2ccccc2)c(=O)n1-c1cccnc1

MAK-UNK-9e4a73aa-10
0.230

View
O=c1c2ncccc2n(Cc2ccccc2Cl)c(=O)n1Cc1cccnc1

MAR-TRE-b77b7921-32
0.229

View
N#Cc1ccccc1-c1cc(-c2ccccn2)cn(-c2ccccc2)c1=O

GER-UNI-cfb91824-1
0.228

View
O=C(Cc1ccccc1Cl)Nc1cccnc1

MAK-UNK-a7b37c5e-1
0.228

View
O=C(Cn1c(=O)n(-c2ccc(F)cc2)c2ncccc21)NCc1ccccc1Cl

MAR-TRE-4b834d9a-76
0.228

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O=C(CCl)Nc1nc(=O)n(Cc2ccccc2Cl)cc1-c1cccnc1

NIM-UNI-7ba87d62-3
0.227

View
O=C1c2cc(F)c(Cl)cc2C(c2ccccc2)C(=O)C1c1cccnc1

MAK-UNK-9e4a73aa-5
0.226

View
Cc1nc(-c2c(C#N)n(-c3cccnc3)c(=O)n2-c2cccc(F)c2)co1

STE-UNK-28609fce-1
0.226

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O=C(Nc1cccnc1)C1CCN(S(=O)(=O)Cc2ccccc2Cl)CC1

MAR-TRE-3e4e6814-54
0.223

View
O=c1[nH]c(=O)n(Cc2ccccc2)c2[nH]c(=O)n(-c3cccnc3)c12

NIM-UNI-7f77122c-1
0.222

View
O=C(Nc1cncc2ccccc12)C1CCOc2c(OCc3ccccc3Cl)cc(Cl)cc21

DAR-DIA-0587064e-22
0.221

View
O=C(Cc1cc(Cl)cc(OCc2ccccc2Cl)c1)Nc1cncc2ccccc12

DAR-DIA-0587064e-7
0.219

View
O=C1N(c2cccnc2)Cc2cc(F)c(Cl)cc2N1c1ccccc1

RAI-NOV-c18e0037-6
0.219

View
C=CC(=O)N(Cc1ccccc1Cl)C(C(=O)NC)c1cccnc1

NIR-WEI-f9286bb6-3
0.219

View
O=C(Cn1c(=O)n(Cc2cccnc2)c(=O)c2ncccc21)NCc1ccccc1Cl

MAR-TRE-74c6519b-20
0.218

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O=c1c2ccc(Br)cc2n(-c2ccccc2)c(=O)n1-c1cccnc1

RAI-NOV-c18e0037-1
0.218

View
O=c1ccn(-c2cccc(Cl)c2)c(=O)n1-c1cccnc1

PET-UNK-4dc48bbe-5
0.217

View
C=CC(=O)N(Cc1ccccc1Cl)C(C(=O)NC(C)(C)C)c1cccnc1

NIR-WEI-f9286bb6-2
0.214

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O=C(Cc1c[nH]c2ncccc12)N(Cc1c(F)cccc1Cl)c1ccc2[nH]c(=O)[nH]c2c1

BEN-BAS-bb561ced-1
0.213

View
O=c1c2cc(F)c(Cl)nc2n(-c2ccccc2)c(=O)n1-c1cccnc1

MAK-UNK-9e4a73aa-21
0.213

View
O=C1C(c2cccc(Cl)c2)N(CC2CCCCC2)CCN1c1cccnc1

ERI-UCB-ce40166b-22
0.212

View
O=c1n(-c2ccccc2)ccn1-c1cccnc1

DAR-DIA-fc970077-3
0.211

View
OCc1ccncc1-c1nc[nH]c1Cc1ncccc1Cl

MUS-SCH-c2f96c06-10
0.211

View
O=C1CN(c2ccccc2)CCCN1c1cccnc1

DAR-DIA-fc970077-11
0.210

View
O=C(OCc1ccccc1Cl)c1n[nH]c(=O)c2ccccc12

UNK-UNK-2ede4078-31
0.210

View
COc1ccc([C@@H](CC(=O)Nc2cccnc2)N2Cc3ccccc3C2=O)cc1OC

MAR-TRE-74c6519b-63
0.208

View
O=c1c2ccccc2n(-c2ccccc2)c(=O)n1-c1cccnc1

RAI-NOV-c18e0037-4
0.208

View
O=C(CCl)CC1CNC(=O)N1c1cccnc1

NIM-UNI-0ea3b7bf-5
0.208

View
O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(C(=O)c1c[nH]cn1)[C@H]1CCN(c2ccccc2)C1

BRU-THA-92256091-89
0.208

View
O=C1N(c2ccccc2)CCN1c1cccnc1

DAR-DIA-fc970077-1
0.207

View
O=C1c2ccc(Cl)cc2C(=O)N1c1cccnc1

MAR-TRE-74c6519b-18
0.207

View
O=C1c2ccc(F)cc2C(=O)N1c1cccnc1

MAR-TRE-74c6519b-26
0.207

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O=C(c1ccc(COc2ncc(-c3cccc(Br)c3)c(=O)n2-c2cccnc2)cc1)N1CCOCC1

NIM-UNI-534877e5-3
0.207

View
Fc1cc2c(=S)n(-c3cccnc3)c(=S)n(-c3ccccc3)c2cc1Cl

MAK-UNK-9e4a73aa-9
0.206

View
Cc1c(Cl)c(F)cc2c(=O)n(-c3cccnc3)c(=O)n(-c3ccccc3)c12

MAK-UNK-9e4a73aa-36
0.206

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COc1ccccc1CNS(=O)(=O)c1cc(C(=O)Nc2cccnc2)c(Cl)cc1Cl

MAR-TRE-2fd8122f-25
0.204

View
O=C(c1ccc(Cn2cc(-c3cccc(Br)c3)c(=O)n(-c3cccnc3)c2=O)cc1)N1CCOCC1

NIM-UNI-534877e5-2
0.204

View
CNc1nccc(-c2cc(-c3cncc4ccccc34)c(=O)n(-c3cccc(Cl)c3)c2)n1

DAR-DIA-5d6f1b43-28
0.204

View
CC(=O)CC1CCN(c2cccnc2)C(=O)N1c1cccnc1

EMI-TUK-b780fc43-1
0.203

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CC(=O)CC1CCN(c2cccnc2)C(=O)N1c1cccnc1

EMI-TUK-6c6b371f-1
0.203

View
Cc1ccc(-n2c(=O)c3cc(F)c(Cl)cc3n(-c3ccccc3)c2=O)cn1

MAK-UNK-9e4a73aa-28
0.203

View
Cc1c(-c2cccnc2)cn(-c2cccc(Cl)c2)c(=O)c1-c1cncc2ccccc12

DAR-DIA-5d6f1b43-33
0.203

View
O=C1N(c2ccccc2)CCCCN1c1cccnc1

DAR-DIA-fc970077-10
0.202

View
O=C1c2cc(F)c(Cl)cc2N(c2ccccc2)C(=O)C1c1ccccc1

MAK-UNK-9e4a73aa-4
0.202

View
O=C(CCl)c1cccc2c1n(-c1cccnc1)c(=O)n2-c1ccccc1

NIM-UNI-0ea3b7bf-4
0.202

View
CS(=O)(=O)N(Cc1ccccc1Cl)c1ccc(C(=O)Nc2cccnc2)cc1

KEI-TRE-d5e2018a-56
0.201

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O=C(Nc1cncn1-c1cccnc1)C1CCOc2ccc(Cl)cc21

MAT-POS-a54ce14d-1
0.201

View
O=C(Nc1cncn1-c1cccnc1)[C@@H]1CCOc2ccc(Cl)cc21

RAL-THA-9041a04d-4
0.201

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COc1ccccc1CN(C(=O)c1c[nH]cn1)C(C(=O)NCCc1cccc(F)c1)c1cccnc1

BRU-THA-92256091-28
0.201

View
O=C1C(c2cccc(Cl)c2)N(Cc2ccccc2)CCN1c1cccnc1

ERI-UCB-ce40166b-24
0.200

View
Cc1cccc(OCC(=O)Nc2ncc(Cc3ccccc3Cl)s2)c1

MAT-POS-b5746674-75
0.200

View
O=C1c2cc(F)c(Cl)cc2C(c2ccccc2)C(=O)N1c1ccccc1

MAK-UNK-9e4a73aa-6
0.200

View
O=[N+]([O-])c1ccc(-n2nc(-c3cccnc3)cc2-c2ccc(F)cc2)c([N+](=O)[O-])c1

DRV-DNY-3e405af9-5
0.200

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COc1cc(Cl)c(Cl)cc1CN1CCC(Cc2cccnc2)C1=O

JUL-TUD-06b2044f-78
0.200

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O=C(C1CCOc2cc(Cl)ccc21)N(Cc1c[nH]c(=O)[nH]c1=O)c1cncc2ccccc12

ALP-POS-6d96567b-2
0.199

View
O=C(NCc1ccccc1Cl)C1CCN(CCc2c[nH]c3ncccc23)CC1

MAR-TRE-3159af1a-99
0.199

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O=C(Cn1c(=O)n(-c2ccccc2)c2ncccc21)NCc1ccccc1Cl

MAR-TRE-04c86cea-69
0.199

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O=C(CSCc1nc(O)c2ccccc2n1)Nc1cccnc1

MAR-TRE-04c86cea-71
0.198

View
O=c1c2cc(F)c(Cl)cc2n(-c2ccccc2)c(=O)n1-c1cncnc1

MAK-UNK-9e4a73aa-15
0.198

View
O=C1NC[C@@H](c2cccc(Cl)c2)C(=O)N1c1cccnc1

PET-UNK-4dc48bbe-1
0.198

View
O=C1c2ccc(Br)cc2C(=O)N1c1cccnc1

MAR-TRE-04c86cea-13
0.198

View
O=C(C1CCOc2cc(Cl)ccc21)N(CCc1c[nH]c(=O)[nH]c1=O)c1cncc2ccccc12

NIR-THE-5be8b355-1
0.197

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Discussion:

Contributor: Vladas Oleinikovas - Wed, 24 Feb 2021 13:26:20 +0000