Molecule Details

DAV-CRI-3edb475e-3 View Submission
CC(NC(=O)CCl)c1cc(Cl)ccc1O
Molecular Properties
SMILES:
CC(NC(=O)CCl)c1cc(Cl)ccc1O
MW: 248.109
Fraction sp3: 0.3
HBA: 2
HBD: 2
Rotatable Bonds: 3
TPSA: 49.33
cLogP: 2.4616
Covalent Warhead: ✔️
Covalent Fragment: ✔️

o-Substituted phenols (2)

mannich_A(296)

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

AAR-POS-0daf6b7e-10

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

AAR-POS-0daf6b7e-10
0.464

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

DAV-CRI-3edb475e-1
0.456

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

STU-CHA-91df9a40-1
0.421

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CC(NC(=O)CCl)c1cc(Cl)cc2c1CC=CC2

DAV-CRI-eab5efcb-1
0.415

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

DAV-CRI-3edb475e-2
0.414

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CC(NC(=O)CCl)c1cccc2ccccc12

AAR-POS-d2a4d1df-39
0.387

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

DAV-CRI-3edb475e-6
0.383

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

DAV-CRI-3edb475e-4
0.344

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

DAV-CRI-14a23e73-1
0.342

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

DAV-CRI-14a23e73-2
0.342

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

DAV-CRI-3edb475e-5
0.333

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CC(=O)NCCc1c[nH]c2c(C(C)NC(=O)CCl)cc(F)cc12

JOK-SYG-b7365cd7-1
0.325

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Cc1cc(-c2cc(Cl)cc(C(C)NC(=O)CCl)c2)ccc1S(N)(=O)=O

DAV-CRI-14a23e73-4
0.321

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CC(NC(=O)CCl)c1ccccc1CNC(=O)N1CCOCC1

TAM-UNI-d1c3dd9f-21
0.321

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CC(NC(=O)CCl)c1ccc2ccc(NS(C)(=O)=O)cc2c1

TAM-UNI-d1c3dd9f-22
0.315

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

JOK-SYG-a0b0bf84-1
0.314

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CC(=O)NCCc1cn(C)c2c(C(C)NC(=O)CCl)cccc12

TAM-UNI-d1c3dd9f-24
0.312

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

DAV-CRI-25b90884-1
0.303

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CC(NC(=O)CCl)C1=CC(Cl)=CC2NCCC12

DAV-CRI-eab5efcb-4
0.301

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CC(NC(=O)CCl)C1=CC(Cl)=CC2CCCC12

DAV-CRI-eab5efcb-2
0.296

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CC(NC(=O)CCl)C1=CC(Cl)=CC2CSCC12

DAV-CRI-eab5efcb-8
0.296

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CC(NC(=O)CCl)c1cc(Cl)cc(C(=O)C2C=CC(S(N)(=O)=O)=C2)c1

DAV-CRI-14a23e73-6
0.293

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

DAV-CRI-14a23e73-5
0.293

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C[C@H](NC(=O)CO)c1cc(Cl)cc(S(N)(=O)=O)c1

JON-UIO-82a15e73-7
0.288

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C[C@H](NC(=O)CNC(=O)CCl)c1ccc(F)cc1

MAR-TRE-6a44bbf2-81
0.288

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CC(NC(=O)CCl)C1=CC(Cl)=CC2CNCC12

DAV-CRI-eab5efcb-5
0.288

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CC(NC(=O)CCl)C1=CC(Cl)=CC2N=CCC12

DAV-CRI-eab5efcb-7
0.288

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CC(NC(=O)CCl)C1=CC(Cl)=CC2CC=NC12

DAV-CRI-eab5efcb-6
0.288

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CC(=O)NCCc1cn(C)c2cc(C(C)NC(=O)CCl)ccc12

TAM-UNI-d1c3dd9f-23
0.287

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

MAK-UNK-f983951f-22
0.286

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

MAR-TRE-e86a56b5-45
0.286

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

DAV-CRI-25b90884-4
0.284

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CC(NC(=O)CCl)C1=CC(Cl)=CC2CCNC12

DAV-CRI-eab5efcb-3
0.284

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Oc1ccc(Cl)cc1Cc1cc(Cl)ccc1O

MAR-UCB-195bc32d-47
0.283

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

DAV-CRI-25b90884-3
0.282

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O=C(Nc1ccccc1Cl)c1cc(Cl)ccc1O

CHR-SOS-7098f804-4
0.279

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

DAV-CRI-25b90884-2
0.278

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CC(NC(=O)CCl)c1cc(Cl)cc(OC2C(=O)Nc3ccc(S(N)(=O)=O)cc32)c1

RIT-RIT-fdc869b4-1
0.277

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CC(NC(=O)CCl)C1CC1

MAK-UNK-f983951f-16
0.273

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C[C@@H](NC(=O)CNI)c1cc(Cl)cc(S(N)(=O)=O)c1

JON-UIO-82a15e73-4
0.268

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C[C@H]1C[C@@H]1[C@@H](C)[C@H](NC(=O)c1cc(Cl)ccc1O)C(O)S(=O)(=O)O

CLI-SEL-8a9c31f1-1
0.266

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O=C[C@@H](NC(=O)c1cc(Cl)ccc1O)[C@@H]1CC1(Cl)Cl

CLI-TLC-a809b4cd-1
0.264

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CC(C)CC(=O)NC(c1ccc(Cl)cc1)c1c(O)ccc2ccccc12

MAR-LAB-ff9967db-13
0.263

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C[C@H](NC(=O)COF)c1cc(Cl)cc(S(N)(=O)=O)c1

JON-UIO-82a15e73-6
0.260

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O=C(Cc1cccnc1)Nc1cc(Cl)ccc1O

BEN-DND-61647d40-18
0.260

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CC(=O)NCCc1c[nH]c2c(C(C)NC(C)=O)cc(Cl)cc12

ROB-UNI-b2e39629-6
0.260

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Cc1ccncc1NC(=O)c1ccc(Cl)cc1C(C)C(=O)Nc1cnccc1C

MAK-UNK-f203cb68-15
0.256

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CC(=O)Nc1cnccc1-c1ccc(Cl)cc1C(C)C(=O)Nc1cnccc1C

MAK-UNK-f203cb68-6
0.256

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O=C(Nc1ccccc1)c1cc(Cl)ccc1O

CHR-SOS-7098f804-7
0.254

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O=C(CCl)NC1CCCc2ccc(Cl)cc21

IND-SYN-6c8299e8-10
0.254

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O=C(Nc1ccc([N+](=O)[O-])cc1)c1cc(Cl)ccc1O

CHR-SOS-7098f804-3
0.254

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CC(NC(=O)CCl)C1CCc2ccc(S(N)(=O)=O)cc2N1C

JOK-SYG-ac99ed27-1
0.253

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

NIC-BIO-7d400292-3
0.253

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

DAN-LON-a5fc619e-7
0.253

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

MED-COV-4280ac29-18
0.250

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CC(NC(=O)NCc1cc(S(N)(=O)=O)ccc1F)c1ccccc1Cl

WIL-UNI-1faa9b10-49
0.250

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CCS(=O)(=O)N1CCC(C(=O)Nc2cc(Cl)ccc2O)CC1

JAG-UCB-ef2c0e8e-6
0.247

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CC(=O)NCCc1c[nH]c2ccc(Cl)cc12

SAN-PRS-3c4a6997-1
0.247

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COc1cc(NC(=O)CCl)cc(OC)c1OC

MAR-TRE-6a44bbf2-88
0.246

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

JOH-UNI-0e1753c1-5
0.244

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

DAN-LON-a5fc619e-3
0.244

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

MAT-POS-bb423b95-5
0.244

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C[C@H](C(=O)O)c1ccc2c3cc(Cl)ccc3n(C(=O)CCl)c2c1

MAK-UNK-10dfa458-33
0.244

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O=C(NC(C(=O)O)c1ccc(Cl)cc1Cl)c1cncnc1

MAR-TRE-a9136c7b-66
0.243

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O=C(CCl)NC1CCOc2ccc(Cl)cc21

IND-SYN-6c8299e8-6
0.243

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O=C(Cc1cccc(Cl)c1)Nc1cnns1

JAN-GHE-5a013bed-6
0.243

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

MED-COV-4280ac29-6
0.243

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Cc1cc(CNC(=O)CCl)cc(C)c1O

MAK-UNK-f983951f-11
0.242

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O=C(CCl)Nc1ccsc1

SAD-SAT-6b5a89f0-10
0.241

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COc1ccc(Cl)cc1CN1CCN(C(=O)CCl)C[C@H]1CC(C)C

HYO-UNK-1dbfcf16-1
0.241

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O=C(Nc1ccc(Cl)cc1O)c1conc1CCl

MAR-TRE-a78003aa-47
0.240

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

MAR-TRE-6a44bbf2-57
0.240

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O=C(CCl)NCC(=O)Nc1ccc(F)c(F)c1

MAR-TRE-6a44bbf2-16
0.239

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CC(C)C[C@@H]1C2CC(CN2C(=O)CCl)N1Cc1cccc(Cl)c1

MAK-UNK-ec98eaf6-45
0.238

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CC(=O)N[C@@H](Cc1ccc(O)c(F)c1)C(=O)NCc1ccc(Cl)cc1

NIC-BIO-7d400292-2
0.237

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O=C(Nc1ccc([N+](=O)[O-])cc1Cl)c1cc(Cl)ccc1O

CHR-SOS-7098f804-1
0.237

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O=C(Nc1ccc([N+](=O)[O-])cc1Cl)c1cc(Cl)ccc1O

DRP-THE-fc26dc53-1
0.237

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

WIL-LEE-1f71e281-7
0.236

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

SAD-SAT-65574d3f-9
0.235

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O=C(NC(c1cc(Cl)ccc1Cl)C1CCOC1)c1cncnc1

MAR-TRE-be9ff7d2-78
0.235

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

SAD-SAT-c989feaa-3
0.235

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CN(C)Cc1ccc(CNC(=O)CCl)cc1

MAK-UNK-f983951f-26
0.234

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O=C(Nc1cccnc1)c1cc(Cl)ccc1O

CHR-SOS-7098f804-11
0.233

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CNS(=O)(=O)c1cc(NC(=O)CCl)ccc1C

MAR-TRE-6a44bbf2-93
0.232

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

SAD-SAT-c989feaa-10
0.232

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COC(=O)C(NC(=O)c1cncnc1)c1ccc(Cl)cc1Cl

MAR-TRE-a9136c7b-91
0.231

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

EDG-MED-21720aac-2
0.230

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Cc1ccc(Cl)cc1NC(=O)CSCC#N

MAR-TRE-14ce9fd6-51
0.230

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Cn1cncc1NC(=O)Cc1cccc(Cl)c1

PET-UNK-8df914d1-4
0.230

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O=C(Nc1cnccc1Cl)c1cc(Cl)ccc1O

CHR-SOS-7098f804-10
0.230

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

VLA-UNK-411a133b-1
0.230

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O=C(CCl)N1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1

GIA-UNK-7337c2f3-1
0.230

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O=C(CCl)N1CCN(c2ccc(Cl)cc2[N+](=O)[O-])CC1

AHN-SAT-de2502ba-3
0.230

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O=C[C@@]1(c2ccccc2)COCC(c2cc(Cl)ccc2O)=N1

CLI-TLC-72af080c-1
0.229

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O=C(CCl)Nc1ccccc1

SAD-SAT-6b5a89f0-8
0.228

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

SAM-UNK-2684b532-11
0.228

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

MED-COV-4280ac29-7
0.228

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

EDJ-MED-49816e9b-5
0.227

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

EDG-MED-0da5ad92-12
0.227

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O=C(Cc1cccc(Cl)c1)Nc1cnccc1O

ALP-POS-95b75b4d-6
0.227

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Discussion:

Contributor: David Briggs, Crick Institute - Thu, 26 Mar 2020 11:16:34 +0000