Molecule Details

DAV-CRI-25b90884-1 View Submission
CC(=O)NC(CCC(NC(=O)CCl)c1cccc(Cl)c1)c1ccc(O)cc1
Molecular Properties
SMILES:
CC(=O)NC(CCC(NC(=O)CCl)c1cccc(Cl)c1)c1ccc(O)cc1
MW: 409.313
Fraction sp3: 0.3
HBA: 3
HBD: 3
Rotatable Bonds: 8
TPSA: 78.43
cLogP: 4.0993
Covalent Warhead: ✔️
Covalent Fragment: ✔️

Long aliphatic chain

CC(=O)NC(Cc1ccc(O)cc1)C(=O)NCC#CBr

AAR-POS-d2a4d1df-16

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

AAR-POS-0daf6b7e-10

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O=C(CCl)NC(CO)c1cccc(Cl)c1

DAV-CRI-3edb475e-4
0.540

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CC(=O)NC(C#CC(NC(=O)CCl)c1cccc(Cl)c1)c1ccc(O)cc1

DAV-CRI-25b90884-3
0.533

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

DAV-CRI-3edb475e-5
0.515

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CC(=O)NC(/C=C/C(NC(=O)CCl)c1cccc(Cl)c1)c1ccc(O)cc1

DAV-CRI-25b90884-2
0.506

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CC(=O)NC(C(=O)NC(NC(=O)CCl)c1cccc(Cl)c1)c1ccc(O)cc1

DAV-CRI-25b90884-4
0.487

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

JOK-SYG-a0b0bf84-1
0.486

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

WIL-LEE-1f71e281-7
0.444

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

AAR-POS-0daf6b7e-10
0.426

View
CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCc1cccc(Cl)c1

NIC-BIO-a68395b7-4
0.361

View
O=C(O)CCC(NC(=O)c1cncnc1)c1cccc(Cl)c1

MAR-TRE-66ac689e-92
0.357

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CC(=O)NC(Cc1ccc(O)cc1)C(=O)Nc1cccc(Cl)c1

TRY-UNI-9f475305-11
0.349

View
CC(=O)NC(c1cccc(Cl)c1)c1nnc(C)s1

WIL-LEE-1f71e281-3
0.338

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CC(NC(=O)CCl)c1cc(O)cc(Cl)c1

DAV-CRI-3edb475e-2
0.329

View
CC(NC(=O)CCl)c1ccc(O)c(Cl)c1

DAV-CRI-3edb475e-1
0.324

View
CC(=O)NC(c1cccc(Cl)c1)N1CCOCC1

WIL-LEE-1f71e281-4
0.321

View
O=C(CCl)N[C@@H](Cc1ccc(O)cc1)C(=O)O

MAR-TRE-e86a56b5-45
0.315

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

NIM-UNI-ed9fc491-4
0.310

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Cc1c(C(=O)NC(CC(=O)O)c2cccc(Cl)c2)cnc2ccccc12

BAR-COM-0f94fc3d-55
0.309

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

MED-COV-4280ac29-6
0.308

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O=C(CCl)N1CC2CC1CN2C(c1cccc(Cl)c1)c1cccc(Cl)c1

MAK-UNK-10799360-36
0.306

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

MAK-UNK-10799360-26
0.305

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CC(NC(=O)CCl)c1cc(Cl)ccc1O

DAV-CRI-3edb475e-3
0.303

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C[C@H](O)c1cccc(Cl)c1

JOH-IMS-1436231f-5
0.297

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O=C(CCl)N1CC2CC1CN2[C@H](c1ccc(Cl)cc1)c1cccc(Cl)c1

MAK-UNK-ec98eaf6-6
0.297

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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
0.294

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CC(=O)N[C@@H](Cc1ccc(O)c(F)c1)C(=O)NCc1cccc(Cl)c1

NIC-BIO-7d400292-3
0.293

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Cc1ccncc1NC(=O)CC(C(=O)Nc1cnccc1C)c1cccc(Cl)c1

MAK-UNK-f203cb68-3
0.290

View
CC(NC(=O)CCl)c1cc(F)cc(Cl)c1

DAV-CRI-3edb475e-6
0.289

View
CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NC(c1ccccc1)N1CCN(C(=O)CCl)CC1

NIM-UNI-ed9fc491-3
0.289

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O=C1CCC(NC(=O)Cc2cccc(Cl)c2)C1

ALP-POS-8b8a49e1-7
0.287

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

EDG-MED-0da5ad92-5
0.287

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

MED-COV-4280ac29-7
0.287

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Cc1cccc([C@H](c2cccc(Cl)c2)N2CC3CC2CN3C(=O)CCl)c1

MAK-UNK-ec98eaf6-1
0.287

View
CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCc1ccc(Cl)cc1

NIC-BIO-a68395b7-3
0.286

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

ADA-UNI-f8e79267-11
0.286

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O=C(CCl)N1CC2CC1CN2C(c1ccccc1)c1cccc(Cl)c1

DAR-DIA-3e9bbd81-3
0.283

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O=C(CCl)N1CC2CCC(C1)N2C(c1ccccc1)c1cccc(Cl)c1

GIA-UNK-c4371e97-3
0.281

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CC(=O)Nc1ccncc1NC(=O)C(C)c1cccc(Cl)c1

JAN-GHE-83b26c96-2
0.281

View
CC(=O)C(Cc1ccccc1)NC(=O)CCl

MAK-UNK-f983951f-22
0.280

View
O=C(CCl)N1CCN([C@H](c2ccc(Cl)cc2)c2cccc(Cl)c2)CC1

MED-COV-4280ac29-18
0.279

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O=C(CCl)N1C2CC([C@@H]1Cc1ccc(O)cc1)N(Cc1cccc(Cl)c1)C2

MAK-UNK-10799360-33
0.278

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CCNc1ncc(C#N)cc1C(c1cccc(Cl)c1)N1CC2CC1CN2C(=O)CCl

MAK-UNK-ec98eaf6-15
0.278

View
CC(=O)N[C@@H]1CN(C(=O)CCl)CCN1Cc1cccc(Cl)c1

SAD-SAT-c989feaa-3
0.278

View
Cc1ccnc(C)c1NC(=O)Cc1cccc(Cl)c1

EDJ-MED-49816e9b-2
0.277

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CC(=O)Nc1cnccc1Cc1ccncc1NC(=O)C(C)c1cccc(Cl)c1

MAK-UNK-f203cb68-2
0.277

View
CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O

MAR-TRE-fffca54f-96
0.274

View
CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O

MAR-TRE-e86a56b5-63
0.274

View
O=C(Cc1cccc(Cl)c1)Nc1cnccc1O

ALP-POS-95b75b4d-6
0.274

View
Cc1ccc([C@H](c2cccc(Cl)c2)N2CCN(C(=O)CCl)CC2)s1

SEA-TRI-2c7f3de8-1
0.272

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CC(NC(=O)CCl)c1cc(Cl)cc(-c2ccc(S(N)(=O)=O)c(O)c2)c1

DAV-CRI-14a23e73-2
0.272

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NCCC(c1cccc(Cl)c1)N1CC2CC1CN2C(=O)CCl

AHN-SAT-721e3e40-1
0.272

View
CCCC(C(=O)Nc1cnccc1C)c1cccc(Cl)c1

JAN-GHE-83b26c96-8
0.272

View
CC(=O)NC(C(=O)Nc1cncc2ccccc12)c1cccc(Cl)c1

EDJ-MED-cf4b0d25-4
0.271

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

ADA-UNI-f8e79267-8
0.271

View
Cc1ccnnc1NC(=O)Cc1cccc(Cl)c1

EDG-MED-0da5ad92-15
0.271

View
CC[C@H](c1cccc(Cl)c1)[C@H](O)N(C)C

JOH-IMS-1436231f-3
0.270

View
CC(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O

MAR-TRE-e86a56b5-58
0.270

View
CC(=O)Nc1cnccc1-c1cncc(NC(=O)C(C)c2cccc(Cl)c2)c1C

MAK-UNK-f203cb68-13
0.270

View
CC(NC(=O)CCl)c1cc(Cl)cc(-c2ccc(S(N)(=O)=O)cc2)c1

DAV-CRI-14a23e73-1
0.270

View
CC(NC(=O)CCl)c1cc(Cl)ccc1Oc1cccc(S(N)(=O)=O)c1

STU-CHA-91df9a40-1
0.268

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O=C(CCl)N1CCN(C(c2ccccc2)c2cccc(Cl)c2)CC1

DAR-DIA-3e9bbd81-12
0.267

View
O=C(CCl)N1CCN(C(c2ccccc2)c2cccc(Cl)c2)CC1

GIA-UNK-7337c2f3-2
0.267

View
O=C(Nc1cnccc1Cl)C(C(=O)c1ccc(Cl)cc1)c1cccc(Cl)c1

RYA-UNI-9b5114df-1
0.266

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

ADA-UNI-f8e79267-10
0.266

View
O=C(CCl)N1CCN(Cc2cccc(Cl)c2)C[C@@H]1Cc1ccc(O)cc1

MED-COV-4280ac29-2
0.266

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O=C(Cc1cccc(Cl)c1)Nc1cnccc1C(=O)O

JOH-UNI-abfda500-4
0.264

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CC(C(=O)Nc1cnccc1Cl)c1cccc(Cl)c1

SAM-UNK-2684b532-7
0.264

View
CC(C(=O)Nc1cnccc1C(F)F)c1cccc(Cl)c1

SAM-UNK-2684b532-5
0.264

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

MAT-POS-1e5f28a7-1
0.264

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

PAU-WEI-b9b69149-3
0.263

View
Cn1cncc1NC(=O)Cc1cccc(Cl)c1

PET-UNK-8df914d1-4
0.262

View
Cc1[nH]ncc1NC(=O)Cc1cccc(Cl)c1

EDG-MED-0da5ad92-21
0.262

View
CC(=O)NC(Cc1ccc(O)cc1)c1nnc(C(C)C)o1

VOL-CHA-d666e5ae-5
0.262

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O=C(NC(C(=O)O)c1cccc(Cl)c1)c1cncnc1

MAR-TRE-8190bb11-59
0.262

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Cn1nnc(NC(=O)Cc2cccc(Cl)c2)n1

VLA-UNK-411a133b-1
0.262

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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
0.262

View
Cc1ccncc1NC(=O)[C@H](C)c1cccc(Cl)c1

TRY-UNI-2eddb1ff-5
0.261

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

TRY-UNI-714a760b-18
0.261

View
Cc1ccncc1NC(=O)[C@H](C)c1cccc(Cl)c1

JAN-GHE-83b26c96-4
0.261

View
Cc1ccncc1NC(=O)[C@@H](C)c1cccc(Cl)c1

TRY-UNI-2eddb1ff-4
0.261

View
Cc1ccncc1NC(=O)[C@@H](C)c1cccc(Cl)c1

JAN-GHE-83b26c96-5
0.261

View
O=C(Cc1cccc(Cl)c1)Nc1c(O)cnc2ccccc12

JIN-POS-6dc588a4-21
0.261

View
O=C(Cc1cccc(Cl)c1)Nc1cncc2cc(O)ccc12

MAT-POS-bb423b95-8
0.261

View
CC(C)C[C@@H]1CN(C(=O)CCl)CCN1C(=O)c1cccc(Cl)c1

SAD-SAT-c989feaa-10
0.261

View
CC(=O)NC(Cc1ccc(O)cc1)C(=O)Nc1cccc(C#N)c1

TRY-UNI-9f475305-10
0.261

View
CC(NC(=O)CCl)c1cc(Cl)cc(CC2C=CC(S(N)(=O)=O)=C2)c1

DAV-CRI-14a23e73-5
0.260

View
CC(=O)NC(C(=O)NCC#CBr)C(c1ccc(O)cc1)S(=O)(=O)NCCc1ccccc1

MAK-UNK-c44f4be0-5
0.260

View
CC(=O)Nc1cnccc1C(C(=O)C(C)c1cccc(Cl)c1)c1cnccc1C

MAK-UNK-f203cb68-10
0.260

View
CC(=O)Nc1cnccc1CC(C(=O)Nc1cnccc1C)c1cccc(Cl)c1

MAK-UNK-f203cb68-1
0.260

View
Cc1ccc(CCC(c2cccc(Cl)c2)N2CC3CC2CN3C(=O)CCl)cc1

MAK-UNK-ec98eaf6-50
0.260

View
CCNc1ncc(C#N)cc1C(c1cccc(Cl)c1)N1CCN(C(=O)CCl)CC1

MED-COV-4280ac29-34
0.260

View
Cc1cnn(C)c1NC(=O)Cc1cccc(Cl)c1

EDJ-MED-49816e9b-3
0.259

View
Cc1nnn(C)c1NC(=O)Cc1cccc(Cl)c1

EDJ-MED-49816e9b-5
0.259

View
O=C(Cc1cccc(Cl)c1)N[C@@H]1CCCOC1

PET-UNK-f92d7c0c-1
0.259

View
Cc1cncc(NC(=O)Cc2cccc(Cl)c2)c1

EDG-MED-0da5ad92-12
0.259

View
O=C(Cc1cccc(Cl)c1)N[C@H]1CCCOC1

PET-UNK-f92d7c0c-6
0.259

View
O=C(Cc1cccc(Cl)c1)NC1CN2CCC1CC2

MIC-UNK-13557a72-1
0.259

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

JAN-GHE-83b26c96-9
0.258

View
CC(C)c1ccncc1NC(=O)Cc1cccc(Cl)c1

MAT-POS-bb423b95-5
0.258

View
O=C(Cc1cccc(Cl)c1)Nc1cnccc1C(F)F

SAM-UNK-2684b532-11
0.258

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Discussion:

Contributor: David Briggs, Crick Institute - Thu, 26 Mar 2020 14:36:01 +0000