Molecule Details

KRI-MAR-d2e3ef86-9 View Submission
O=c1[nH]nc(SCc2cccc(Cl)c2)n1CCc1ccccc1
Molecular Properties
SMILES:
O=c1[nH]nc(SCc2cccc(Cl)c2)n1CCc1ccccc1
MW: 345.07
Fraction sp3: 0.18
HBA: 4
HBD: 1
Rotatable Bonds: 6
TPSA: 50.68
cLogP: 3.76
Covalent Warhead: ✗
Covalent Fragment: ✗
Source
Mcule: MCULE-1635551607
MolPort: MolPort-004-584-543

O=c1[nH]nc(SCc2cccc(Br)c2)n1CCc1ccccc1

KRI-MAR-d2e3ef86-11
0.718

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CCOC(=O)Nc1ccc2c(CSc3n[nH]c(=O)n3CCc3ccccc3)cc(=O)oc2c1

KRI-MAR-d2e3ef86-10
0.438

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CCCCn1c(SCc2cc(C(C)=O)no2)n[nH]c1=O

KRI-MAR-d2e3ef86-26
0.341

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O=c1[nH]nc(SCc2cccc(Br)c2)n1C1CC1

KRI-MAR-d2e3ef86-1
0.333

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CCOC(=O)c1cc2c(=O)[nH]c(=O)n(CCc3ccccc3)c2nc1C

MAT-POS-b5746674-130
0.296

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O=C(Cc1cccc(Cl)c1)Nn1cn[nH]c1=O

JAN-GHE-5a013bed-4
0.294

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Cc1nc2c(cc1C(=O)OC(C)C)c(=O)[nH]c(=O)n2CCc1ccccc1

MAT-POS-b5746674-132
0.293

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COC(=O)c1cc2c(=O)[nH]c(=O)n(CCc3ccccc3)c2nc1C

MAT-POS-b5746674-136
0.289

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O=c1ccccn1Cc1snnc1Cc1cccc(Cl)c1

VLA-UNK-0ffe3317-6
0.287

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O=C(Cc1cccc(Cl)c1)Cn1c(=O)[nH]c2ccccc21

VLA-UCB-1dbca3b4-2
0.283

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O=C(CSc1nc2ccccc2n1CCc1ccccc1)N1CCCC1

AAR-UNI-c25c2f1e-32
0.276

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COCCOC(=O)c1cc2c(=O)[nH]c(=O)n(CCc3ccccc3)c2nc1C

MAT-POS-b5746674-134
0.275

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O=C(CCl)N1CCN(C(CCc2ccccc2)c2cccc(Cl)c2)CC1

PAU-WEI-b9b69149-1
0.274

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Cn1c(C#N)nc(Cc2cccc(Cl)c2)c1NC(=O)c1n[nH]c(=O)c2ccccc12

DAR-DIA-bd041b9b-27
0.273

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O=C(Cc1cccc(Cl)c1)Nn1cnnc1

JAN-GHE-5a013bed-5
0.272

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O=C(Cc1cccc(Cl)c1)Nn1c(=O)[nH]c2ccccc21

VLA-UNK-dc1d9354-1
0.269

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O=c1ccccn1Cc1nnnn1Cc1cccc(Cl)c1

VLA-UNK-0ffe3317-4
0.269

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Cc1nn(C)c2[nH]nc(NC(=O)Cc3cccc(Cl)c3)c12

EDJ-MED-c8e7a002-6
0.268

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O=C(CCl)N1CCN(Cc2cccc(Cl)c2)C[C@@H]1Cc1ccccc1

DAN-LON-a5fc619e-10
0.266

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O=C(Cc1cccc(Cl)c1)Nc1[nH]nc2cccc(F)c12

EDJ-MED-c8e7a002-13
0.266

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Cn1nc(NC(=O)Cc2cccc(Cl)c2)c2ccccc21

NAU-LAT-a5c7d7cb-11
0.266

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O=C(Cc1cccc(Cl)c1)Nc1nncn1Cc1ccccc1

NAU-LAT-e1818702-9
0.266

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O=C(CSc1nc2ccccc2n1CCc1ccccc1)NC1CC1

AAR-UNI-c25c2f1e-68
0.265

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O=CC(=O)N1CCN(Cc2cccc(Cl)c2)CC1

JOH-UNI-0e1753c1-2
0.265

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

EDG-MED-0da5ad92-21
0.264

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

VLA-UNK-411a133b-1
0.264

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N#Cc1nccn1CCc1cccc(Cl)c1

AAR-RCN-28a8122f-1
0.264

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Cn1cnnc1NC(=O)Cc1cccc(Cl)c1

JAG-UCB-a3ef7265-17
0.264

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

JAG-UCB-a3ef7265-15
0.264

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Cn1cnnc1NC(=O)Cc1cccc(Cl)c1

NAU-LAT-e1818702-7
0.264

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O=C(Cc1cccc(Cl)c1)Nc1[nH]nc2cc(F)ccc12

EDJ-MED-c8e7a002-10
0.263

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O=c1[nH]nc(SCc2cc(Cl)c3c(c2)OCO3)n1C1CC1

KRI-MAR-d2e3ef86-24
0.263

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O=C(Cc1cccc(Cl)c1)N1Cc2ccccc2C1

NAM-UNK-f7c77a48-3
0.262

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O=C(CCl)N1CCN(Cc2cccc(Cl)c2)CC1c1ccccc1

DAN-LON-a5fc619e-5
0.260

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O=C(Nc1cccnc1)N(CCc1ccccc1)c1cccc(Cl)c1

ERI-UCB-ce40166b-23
0.260

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Cc1cc(C(F)(F)F)nc2n[nH]c(NC(=O)Cc3cccc(Cl)c3)c12

EDJ-MED-c8e7a002-5
0.260

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Cn1c(C(=O)CCl)nc(Cc2cccc(Cl)c2)c1NC(=O)c1n[nH]c(=O)c2ccccc12

DAR-DIA-bd041b9b-3
0.259

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C[n+]1ccn(CCc2cccc(Cl)c2)c1C#N

AAR-RCN-521d1733-1
0.258

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CC1(NC(=O)Cc2cccc(Cl)c2)CCNC1=O

MAT-POS-0bc33984-2
0.258

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O=C(Cc1cccc(Cl)c1)Nc1n[nH]c2ccccc12

EDJ-MED-c8e7a002-11
0.258

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O=C(Cc1cccc(Cl)c1)Nc1n[nH]c2ccccc12

NAU-LAT-a5c7d7cb-10
0.258

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Cn1c(SCc2cccc(C#N)c2)nc2ccccc2c1=O

MAR-TRE-14ce9fd6-25
0.258

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CN(C(=O)c1n[nH]c(=O)c2ccccc12)c1c(Cc2cccc(Cl)c2)nc(C(=O)CCl)n1C

DAR-DIA-bd041b9b-4
0.257

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O=C(Cc1cccc(Cl)c1)Nc1nnn[nH]1

JAN-GHE-5a013bed-11
0.256

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O=C(Cc1cccc(Cl)c1)Nc1cnc2ccccn12

PET-UNK-8df914d1-2
0.255

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O=C(Cc1cccc(Cl)c1)Nc1cncn1-c1ccccc1

BEN-DND-1e24cf73-1
0.255

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

RUB-POS-1325a9ea-23
0.255

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

NAU-LAT-a5c7d7cb-13
0.255

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O=C1Cc2ccccc2N(C(=O)Cc2cccc(Cl)c2)C1

ROB-CAM-6936528f-1
0.255

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

ALP-POS-90e38439-1
0.255

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

VLA-UCB-1dbca3b4-1
0.255

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COc1ccc2c(NC(=O)Cc3cccc(Cl)c3)[nH]nc2c1

EDJ-MED-c8e7a002-3
0.255

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O=C(CCl)N1CC2CC1CN2C(CCc1ccccc1)c1cccc(Cl)c1

MAK-UNK-ec98eaf6-49
0.255

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Cn1c(C#N)nc(Cc2cccc(Cl)c2)c1NC(=O)c1ccc(=O)[nH]n1

DAR-DIA-bd041b9b-28
0.255

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Cn1nnnc1NC(=O)Cc1cccc(Cl)c1

VLA-UNK-411a133b-2
0.253

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

RUB-POS-1325a9ea-22
0.253

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O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(Cl)c1

AAR-UNI-c25c2f1e-78
0.253

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O=C(Cc1cccc(Cl)c1)Nc1[nH]nc2cccnc12

EDJ-MED-c8e7a002-14
0.253

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O=C(Cc1cccc(Cl)c1)Nc1nncn1-c1ccccc1

NAU-LAT-e1818702-8
0.253

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Cc1ncc(NC(=O)Cc2cccc(Cl)c2)n1-c1ccccc1

BEN-DND-1e24cf73-3
0.253

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O=c1c(NCc2cccc(Cl)c2)c(-n2nnc3ccccc32)c1=O

DAR-DIA-2964957d-6
0.253

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CN(C)c1ccc2ncc(NC(=O)Cc3cccc(Cl)c3)n2c1

EDJ-MED-6e43a462-13
0.253

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

ERI-UCB-ce40166b-24
0.252

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CC(=O)N1CCN(S(=O)(=O)c2cccc(Cl)c2)[C@@H](NCCc2ccccc2)C1

BEN-DND-362d364a-1
0.252

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Cn1cncc1NC(=O)Cc1cccc(Cl)c1

PET-UNK-8df914d1-4
0.250

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C=C(Cc1ccno1)C(=O)N1CCN(Cc2cccc(Cl)c2)CC1

SEA-TRI-9e600f3c-1
0.250

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O=C(Cc1cccc(Cl)c1)Nc1n[nH]c2ccc(F)cc12

EDJ-MED-c8e7a002-9
0.250

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

AAR-POS-d2a4d1df-35
0.250

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

MED-COV-4280ac29-15
0.250

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Cc1cnncc1NC(=O)Cc1cccc(Cl)c1

EDG-MED-0da5ad92-16
0.250

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O=C(Cn1c(=O)[nH]c2ccccc21)Nc1cccc(Cl)c1

BEN-DND-61647d40-14
0.250

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

JOH-UNI-0e1753c1-3
0.250

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

HYO-UNK-49a60884-1
0.250

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O=C1CN(C(=O)Cc2cccc(Cl)c2)Cc2ccccc21

EDJ-MED-c292668a-1
0.250

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Cc1c(C(=O)CCl)cc(Cc2cccc(Cl)c2)n1N(C)C(=O)c1n[nH]c(=O)c2ccccc12

DAR-DIA-bd041b9b-5
0.248

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Cc1c(C#N)cc(Cc2cccc(Cl)c2)n1NC(=O)c1n[nH]c(=O)c2ccccc12

DAR-DIA-bd041b9b-32
0.248

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COc1ccc2n[nH]c(NC(=O)Cc3cccc(Cl)c3)c2c1

EDJ-MED-c8e7a002-2
0.247

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O=C(Cc1cccc(Cl)c1)Nc1cncc2[nH]c(=O)[nH]c12

MAT-POS-f7918075-4
0.247

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O=C(Cc1cccc(Cl)c1)Nc1n[nH]c2ccnc(Br)c12

EDJ-MED-c8e7a002-15
0.247

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O=C(Cc1cccc(Cl)c1)Nc1cncc2[nH]c(=O)[nH]c12

MIC-UNK-8971c93c-1
0.247

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Nc1nn(C(=O)Cc2cccc(Cl)c2)c2ccccc12

MAT-POS-0c8fa4a7-3
0.247

View
Cc1c(NC(=O)Cc2cccc(Cl)c2)cn[nH]c1=O

MIC-UNK-d935700b-1
0.247

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O=C(Cc1cccc(Cl)c1)Nn1cnc2ccccc21

JAN-GHE-5a013bed-2
0.247

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

EDJ-MED-49816e9b-3
0.247

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

EDJ-MED-49816e9b-5
0.247

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

MIC-UNK-13557a72-1
0.247

View
O=C(Cc1cccc(Cl)c1)Nc1ccns1

PET-UNK-158bee2a-2
0.247

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O=C(Cc1cccc(Cl)c1)Nc1cncnc1

JAN-GHE-5a013bed-9
0.247

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c1ccc(CCSSc2ncc[nH]2)cc1

ANT-OPE-7b1b1664-1
0.247

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O=C(Nc1cncc2ccccc12)N(CCc1ccccc1)c1cccc(Cl)c1

MIC-UNK-cdc2493e-3
0.245

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Cc1sc2nc(SCc3cccc(C#N)c3)n(C)c(=O)c2c1C

MAR-TRE-14ce9fd6-16
0.245

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Cc1ccncc1N(C(=O)Cc1cccc(Cl)c1)n1cnc(O)c1

BAR-COM-ebf5acce-2
0.245

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O=C1Nc2cc1ccc2C1(Cc2cccc(Cl)c2)CCOCC1

SAD-SAT-7d5528d9-10
0.245

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O=C1Nc2cc1ccc2C1CCN(Cc2cccc(Cl)c2)CC1

SAD-SAT-7d5528d9-11
0.245

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O=C(Cc1cccc(Cl)c1)Nn1nnc2ccccc21

MAT-POS-bfb445d4-2
0.245

View
O=C(Cc1cccc(Cl)c1)Nc1nnc2ccccn12

PET-UNK-e44ffd04-1
0.245

View
O=C(Cc1cccc(Cl)c1)Nc1nnc2ccccn12

BEN-DND-02317c5c-8
0.245

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O=C(Cc1cccc(Cl)c1)Nc1nnc2ccccn12

NAU-LAT-a5c7d7cb-12
0.245

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

JOH-UNI-23d9e1b1-1
0.244

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

MAK-UNK-6ca90168-13
0.244

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Discussion:

Contributor: Kristijan Vukovic, Mario Negri Institute for Pharmacological Research - Tue, 30 Jun 2020 12:23:09 +0000