Molecule Details

DAV-CRI-f4772df7-7 View Submission
Cc1ccc2c(c1)C(c1cccc(O)c1)C(=O)N(C(=O)CCl)C2C1CS(=O)(=O)CC1N1CCCC1=O
Molecular Properties
SMILES:
Cc1ccc2c(c1)C(c1cccc(O)c1)C(=O)N(C(=O)CCl)C2C1CS(=O)(=O)CC1N1CCCC1=O
MW: 531.03
Fraction sp3: 0.42
HBA: 6
HBD: 1
Rotatable Bonds: 4
TPSA: 112.06
cLogP: 2.51682
Covalent Warhead: ✔️
Covalent Fragment: ✔️

Dye 11

O=C(CCl)Nc1cccc(N2CCCC2=O)c1

LON-WEI-8f408cad-1

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O=C(CCl)N(c1ccc(F)cc1)C1C=CS(=O)(=O)C1

AAR-POS-0daf6b7e-8

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O=C(CCl)N1Cc2ccccc2C(c2ccccc2)C1

AAR-POS-0daf6b7e-14

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Cc1ccc2c(c1)C(c1ccc(O)cc1)C(=O)N(C(=O)CCl)C2C1CS(=O)(=O)CC1N1CCCC1=O

DAV-CRI-f4772df7-8
0.802

View
Cc1ccc2c(c1)C(c1ccccc1)C(=O)N(C(=O)CCl)C2C1CS(=O)(=O)CC1N1CCCC1=O

DAV-CRI-f4772df7-6
0.802

View
O=C1CCCN1C1CS(=O)(=O)CC1C1c2ccc(O)cc2C(c2ccccc2)C(=O)N1C(=O)CCl

DAV-CRI-f4772df7-5
0.676

View
O=C1CCCN1C1CS(=O)(=O)CC1C1c2ccc(F)cc2C(c2ccccc2)C(=O)N1C(=O)CCl

DAV-CRI-f4772df7-4
0.623

View
Cc1ccc2c(c1)C(c1ccccc1)CN(C(=O)CCl)C2C1CS(=O)(=O)CC1N1CCCC1=O

DAV-CRI-f4772df7-1
0.531

View
O=C1CCCN1C1CS(=O)(=O)CC1C1c2ccc(O)cc2C(c2ccccc2)CN1C(=O)CCl

DAV-CRI-f4772df7-3
0.466

View
O=C1CCCN1C1CS(=O)(=O)CC1C1c2ccccc2C(c2ccccc2)CN1C(=O)CCl

DAV-CRI-b7083e67-1
0.439

View
O=C1CCCN1C1CS(=O)(=O)CC1C1c2ccc(F)cc2C(c2ccccc2)CN1C(=O)CCl

DAV-CRI-f4772df7-2
0.430

View
Cc1cccc(C2CN(C(=O)CCl)Cc3ccccc32)c1

NIR-THE-c331be7a-6
0.283

View
COC(=O)C1=C2C(=O)NCCN2C2=C(C(=O)CCC2)C1c1cccc(O)c1

MAT-POS-b5746674-81
0.273

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Cc1cccc(C(C)(C)CNC(=O)C2CCN(C(=O)CCl)CC2)c1

SAD-SAT-29425be4-20
0.270

View
CCOC(=O)C1CC(Cc2cccc(C)c2)CCN1C(=O)CCl

MAK-UNK-af83ef51-7
0.244

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Cc1cccc(NC2CCN(C(=O)CCl)CC2)c1

NIR-THE-0d6461ce-1
0.243

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Cc1cccc(C23CC(c4ccccc42)N(C(=O)CCl)C3)c1

MAK-UNK-ec98eaf6-42
0.240

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O=C(CCl)N1CCN(Cc2cccc(Cl)c2)CC(c2cc(O)ccc2O)C1

AVI-UNI-70b60925-1
0.236

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Cc1cccc(N2CCN(C(=O)CCl)CC2)c1

SAD-SAT-5b1897b2-4
0.236

View
COC(=O)C1CC(Cc2cccc(C)c2)CCN1C(=O)CCl

MAK-UNK-af83ef51-9
0.235

View
Cc1cccc(N(c2cccc(N)c2)C2CCN(C(=O)CCl)CC2)c1

MED-COV-4280ac29-4
0.235

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Cc1cccc(CC2CCN(C(=O)CCl)CC2)c1

MAK-UNK-af83ef51-6
0.234

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

MED-COV-4280ac29-7
0.233

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Cc1cccc(CN2CCN(C(=O)CCl)CC2)c1

AAR-POS-d2a4d1df-24
0.231

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COc1cccc([C@@H]2CN(C(=O)CCl)Cc3ccccc32)c1

DAR-DIA-caba39e3-2
0.231

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Cc1cccc(N(c2ccc(N)s2)C2CCN(C(=O)CCl)CC2)c1

NIR-THE-0d6461ce-12
0.230

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Nc1cccc(C2CN(C(=O)CCl)Cc3ccccc32)c1

NIR-THE-c331be7a-1
0.229

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O=C(CCl)N1CCCN(S(=O)(=O)Cc2ccccc2)CC1

BEN-DND-03406596-1
0.228

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O=C(CCl)N1CCCN(S(=O)(=O)Cc2ccccc2)CC1

BEN-DND-76ad4ac9-9
0.228

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O=C1CCCN1c1cccc(C2c3ccccc3C(c3ccccc3)CN2C(=O)CCl)c1

DAV-CRI-8c8dd668-1
0.227

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Cc1ccc(-n2c(=O)n(CC(=O)NCCCN3CCCC3=O)c3cccnc32)cc1

MAR-TRE-3e4e6814-26
0.226

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Cc1cccc(C2(N3CCN(C(=O)CCl)CC3)CC(C(N)=O)C2)c1

STU-CHA-07310c75-1
0.225

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N#Cc1cccc(C2CN(C(=O)CCl)Cc3ccccc32)c1

NIR-THE-c331be7a-2
0.225

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NS(=O)(=O)C1CCc2ccc(C3CN(C(=O)CCl)Cc4ccccc43)cc2C1

DAV-CRI-3fe943ba-1
0.225

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Cc1ccc(C(c2cccc(C)c2)N2CCN(C(=O)CCl)CC2)cc1

MED-COV-4280ac29-23
0.224

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O=C(CCl)N1Cc2ccccc2C(c2cccc(CNC(=O)N3CCOCC3)c2)C1

TAM-UNI-d1c3dd9f-7
0.224

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Cc1cccc(N(C(=O)CCl)C2C=CS(=O)(=O)C2)c1

MAK-UNK-7c9d1431-15
0.223

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Cc1ccc(S(=O)(=O)N2CCN(C(=O)CCl)CC2)c(C)c1

AAR-POS-d2a4d1df-36
0.223

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

MED-COV-4280ac29-29
0.223

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NS(=O)(=O)C1CCc2cc(C3CN(C(=O)CCl)Cc4ccccc43)ccc2C1

DAV-CRI-3fe943ba-2
0.223

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CS(=O)(=O)N1CCc2ccc(C3CN(C(=O)CCl)Cc4ccccc43)cc2C1

TAM-UNI-d1c3dd9f-8
0.221

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COc1cc([C@@H]2CN(C(=O)CCl)Cc3ccccc32)c2ccc(S(N)(=O)=O)cc2c1

DAR-DIA-caba39e3-10
0.221

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O=C(CCl)N1Cc2cc(O)ccc2C(c2ccccc2)C1

MIH-UNI-e573136b-10
0.220

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Cc1cccc(N(c2ccc(Br)s2)C2CCN(C(=O)CCl)CC2)c1

NIR-THE-0d6461ce-10
0.220

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O=C(CCl)N1CCN([C@@H](c2cccc(O)c2)c2ccncn2)CC1

NEH-REV-107bcf72-2
0.220

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CC(=O)N(CCl)c1cccc(N2CCCC2=O)c1

MAK-UNK-c8c8f7e2-5
0.219

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O=C(Cc1cccc(Cl)c1)NC1C(=O)Nc2ccccc21

VLA-UCB-1dbca3b4-1
0.218

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O=C(Cc1cccc(Cl)c1)NC1C(=O)Nc2ccccc21

NAU-LAT-a5c7d7cb-13
0.218

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Cc1cccc(C(N2CCC(O)CC2)N2CCN(C(=O)CCl)CC2)c1

MIH-UNI-e573136b-7
0.218

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O=C(CCl)N1Cc2ccccc2[C@H](c2cccc(F)c2)C1

DAR-DIA-caba39e3-1
0.218

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O=C(Cc1cccc(Cl)c1)NC1C(=O)Nc2ccccc21

ALP-POS-90e38439-1
0.218

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O=C(Cc1cccc(Cl)c1)NC1C(=O)Nc2ccccc21

RUB-POS-1325a9ea-23
0.218

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Cc1nc(CN2CCN(C(=O)CCl)CC2)c(NCc2cccc(O)c2)c(=O)[nH]1

MAK-UNK-e4a48a85-27
0.218

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Cc1ccc(CCC(c2cccc(Cl)c2)N2CCN(C(=O)CCl)CC2)cc1

PAU-WEI-b9b69149-3
0.218

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Cc1cccc(CC2CC3CCC(C2)N3C(=O)CCl)c1

MAK-UNK-af83ef51-8
0.217

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CC1CN(Cc2cccc(Cl)c2)CCN1C(=O)CCl

MED-COV-4280ac29-13
0.217

View
Cc1cccc(CN2C3CC([C@H]2CC(N)=O)N(C(=O)CCl)C3)c1

MAK-UNK-10799360-3
0.216

View
Cc1cccc(C(N2CCCOCC2)N2CCN(C(=O)CCl)CC2)c1

MIH-UNI-e573136b-6
0.216

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O=C(CCl)N1CCN(Cc2cc(O)ccc2O)CC(c2cc(O)ccc2O)C1

AVI-UNI-70b60925-2
0.216

View
Cc1ccc(NCc2ccccc2)c(S(=O)(=O)N2CCN(C(=O)CCl)CC2)c1

NAU-LAT-f723e322-5
0.216

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Cc1cccc(C(c2ccccc2)N2CCN(C(=O)CCl)CC2)c1

GIA-UNK-7337c2f3-8
0.216

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NS(=O)(=O)c1ccc2ccc(C3CN(C(=O)CCl)Cc4ccccc43)cc2c1

MIH-UNI-e573136b-12
0.215

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NS(=O)(=O)c1ccc2ccc(C3CN(C(=O)CCl)Cc4ccccc43)cc2c1

NIR-THE-c331be7a-5
0.215

View
NS(=O)(=O)c1ccc2ccc(C3CN(C(=O)CCl)Cc4ccccc43)cc2c1

TAM-UNI-d1c3dd9f-3
0.215

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

SAD-SAT-65574d3f-9
0.215

View
Cc1cccc(N(c2ccc(Cl)s2)C2CCN(C(=O)CCl)CC2)c1

NIR-THE-0d6461ce-11
0.215

View
COC(=O)C1=C2C(=O)NCCN2C2=C(C(=O)CCC2)C1c1cccc(Cl)c1

MAT-POS-b5746674-82
0.215

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CN1c2cc(S(N)(=O)=O)ccc2CCC1CN1CCN(C(=O)CCl)CC1

JOK-SYG-6ec557d2-1
0.214

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

MAT-POS-162a9720-2
0.214

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

NIL-NON-a189c016-1
0.214

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CC(C)(C)OC(=O)Cc1cccc(CNC(=O)C2CCN(C(=O)CCl)CC2)c1

SAD-SAT-29425be4-9
0.213

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Cc1ccc(C)c(S(=O)(=O)N2CCN(C(=O)CCl)CC2)c1

MAR-TRE-6a44bbf2-13
0.212

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Cc1ccc(C)c(S(=O)(=O)N2CCN(C(=O)CCl)CC2)c1

AAR-POS-0daf6b7e-3
0.212

View
Cc1ccc(C)c(S(=O)(=O)N2CCN(C(=O)CCl)CC2)c1

WAR-XCH-79d12f6e-6
0.212

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Cc1ccc(C)c(S(=O)(=O)N2CCN(C(=O)CCl)CC2)c1

RHE-UNK-eb059eb9-1
0.212

View
Cc1ccc(Oc2cc(O)ccc2N(C)c2cc(S(N)(=O)=O)ncn2)c(CN2CCN(C(=O)CCl)CC2)c1

MAK-UNK-af83ef51-18
0.212

View
Cc1nc(CN2CCN(C(=O)CCl)CC2)c(CCCc2ccsc2)c(=O)[nH]1

MAK-UNK-e4a48a85-25
0.212

View
Cc1ccc(S(=O)(=O)N2CC3CC2CN3C(=O)CCl)c(C)c1

MAK-UNK-3f402c2b-12
0.212

View
Cc1cccc(CN2CCN(C(=O)CCl)C[C@H]2CC(N)=O)c1

STU-CHA-0be58c98-1
0.211

View
O=C(CCl)N1CCN(Cc2cccc(Cl)c2)CC1

JOH-UNI-0e1753c1-3
0.211

View
O=C(CCl)N1CCN(Cc2cccc(Cl)c2)CC1

MED-COV-4280ac29-15
0.211

View
O=C(CCl)N1CCN(Cc2cccc(Cl)c2)CC1

AAR-POS-d2a4d1df-35
0.211

View
O=C(CCl)N1CCN(Cc2cccc(Cl)c2)CC1

HYO-UNK-49a60884-1
0.211

View
O=C(Cl)N1CCN(Cc2cccc(Cl)c2)CC(c2cc(O)ccc2O)C1

AVI-UNI-c9bf710f-1
0.211

View
Cc1cccc(C2CN(C(=O)CS)CCN2c2ccccc2C#N)c1

KAT-FAI-9b65c29e-1
0.211

View
CC(=O)C(CCl)c1cccc(N2CCCC2=O)c1

MAK-UNK-c8c8f7e2-6
0.211

View
Cc1cccc(COc2c(C)cc(CN(C)C(=O)C3CCN(C(=O)CCl)CC3)cc2C)c1

SAD-SAT-29425be4-18
0.211

View
Cc1cccc(C2CN(C(=O)CS)CCN2c2ccccc2N2CCOCC2)c1

KAT-FAI-9b65c29e-2
0.211

View
O=C(CCl)N1Cc2ccccc2C(c2ccccc2)C1

AAR-POS-0daf6b7e-14
0.211

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CC1(C)Nc2ccccc2C1NC(=O)Cc1cccc(Cl)c1

RUB-POS-1325a9ea-24
0.210

View
Cc1cccc(CC2CCN(C(=O)CCl)C(C(=O)O)C2)c1

MAK-UNK-af83ef51-5
0.210

View
CC1CN(C(=O)CCl)CCN1C(F)(F)c1cccc(Cl)c1

MED-COV-4280ac29-38
0.210

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COc1ccc2c(c1)C1CC2C(c2ccccc2)N1C(=O)CCl

MAK-UNK-bae89c02-1
0.210

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NS(=O)(=O)c1ccc2c(c1)N(CCCN1CCN(C(=O)CCl)CC1)CCC2

PAU-UNI-2d648ace-1
0.209

View
O=C(CCl)N1CCN(S(=O)(=O)Cc2ccccc2)CC1

MAK-UNK-7c9d1431-23
0.209

View
O=C(CCl)N1CCN(S(=O)(=O)Cc2ccccc2)CC1

MAR-TRE-6a44bbf2-28
0.209

View
CC(=O)Oc1cccc(N2CCCC2=O)c1

MAK-UNK-c8c8f7e2-1
0.209

View
Cc1cccc(CNC(=O)Cn2c(=O)c3nnc(C)n3c3ncccc32)c1

MAR-TRE-74c6519b-8
0.209

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Cc1nnc2c(=O)n(CC(=O)NCc3cccc(Cl)c3)c3cccnc3n12

MAR-TRE-4b834d9a-12
0.209

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NC(=O)Cc1ccccc1C1CN(C(=O)CCl)Cc2ccccc21

NIR-THE-c331be7a-4
0.208

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NC(=O)Cc1ccccc1C1CN(C(=O)CCl)Cc2ccccc21

MIH-UNI-e573136b-9
0.208

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N#Cc1cccc(N2CCN(C(=O)CCl)C(c3cccnc3)C2=O)c1

MIC-UNK-df342a3f-1
0.208

View
COc1cc([C@@H]2CN(C(=O)CCl)Cc3ccccc32)c2ccccc2c1

DAR-DIA-caba39e3-9
0.208

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Discussion:

Contributor: David Briggs, Crick Institute - Thu, 26 Mar 2020 11:02:56 +0000