Molecule Details

MAT-UNK-38d3ea22-1 View Submission
O=C1CN2Cc3ccc(Cl)cc3C(C2)C(=O)Nc2cncc3ccc(cc23)OCCN1
Molecular Properties
SMILES:
O=C1CN2Cc3ccc(Cl)cc3C(C2)C(=O)Nc2cncc3ccc(cc23)OCCN1
MW: 436.13
Fraction sp3: 0.26
HBA: 5
HBD: 2
Rotatable Bonds: 0
TPSA: 83.56
cLogP: 2.93
Covalent Warhead: ✗
Covalent Fragment: ✗

CNC(=O)CN1Cc2ccc(Cl)cc2C(C(=O)Nc2cncc3ccccc23)C1

MAT-POS-4223bc15-23

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O=C1CN2Cc3ccc(Cl)cc3C(C2)C(=O)Nc2cncc3ccc(cc23)OCCCN1

MAT-UNK-ff8c4e54-1
0.863

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O=C1CN2Cc3ccc(Cl)cc3C(C2)C(=O)Nc2cncc3ccc(cc23)CCCN1

MAT-UNK-1889d436-1
0.667

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O=C1CN2Cc3ccc(Cl)cc3C(C2)C(=O)Nc2cncc3ccc(cc23)CCCCN1

MAT-UNK-6917668e-1
0.654

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CN1CCOc2ccc3cncc(c3c2)NC(=O)C2CN(CC1=O)Cc1ccccc12

MAT-UNK-12b5acf5-1
0.531

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O=C1Nc2cncc3ccc(cc23)OCCOC(=O)N2CCc3ccc(Cl)cc3C12

RAM-THI-7078c165-1
0.483

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O=C1Nc2cncc3ccc(cc23)OCCOCC2NCc3ccc(Cl)cc3C12

RAM-THI-7078c165-2
0.474

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CN1CCc2ccc3cncc(c3c2)NC(=O)C2CN(CC1=O)Cc1ccccc12

MAT-NA_-7dc3e0f8-1
0.379

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CN1CCCc2ccc3cncc(c3c2)NC(=O)C2CN(CC1=O)Cc1ccccc12

MAT-UNK-2f7e45db-1
0.373

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CN1CCOc2cccc3cncc(c23)NC(=O)C2CN(CC1=O)Cc1ccccc12

MAT-UNK-0990acaa-1
0.305

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O=C(Nc1cncc2ccccc12)C1CN(C2CCNC2=O)Cc2ccc(Cl)cc21

EDJ-MED-12c4873b-5
0.299

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O=C(Nc1cncc2ccccc12)C1CN([C@H]2CCNC2=O)Cc2ccc(Cl)cc21

RAL-THA-952697e1-4
0.299

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O=C(Nc1cncc2ccccc12)C1CN([C@@H]2CCNC2=O)Cc2ccc(Cl)cc21

RAL-THA-952697e1-3
0.299

View
O=C(Nc1cncc2ccccc12)[C@@H]1CN([C@@H]2CCNC2=O)Cc2ccc(Cl)cc21

MAT-POS-777f5926-2
0.299

View
O=C(Nc1cncc2ccccc12)C1CN(S(=O)(=O)c2ncc[nH]2)Cc2ccc(Cl)cc21

MAT-POS-4223bc15-30
0.296

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CN1Cc2cccc3cncc(c23)NC(=O)C2CN(CC1=O)Cc1ccccc12

MAT-UNK-673d6610-1
0.296

View
CN(C)S(=O)(=O)N1Cc2ccc(Cl)cc2C(C(=O)Nc2cncc3ccccc23)C1

MAT-POS-4223bc15-2
0.295

View
O=C(Nc1cncc2ccccc12)C1CN(S(=O)(=O)c2nnc[nH]2)Cc2ccc(Cl)cc21

ALF-EVA-07677224-10
0.292

View
O=C1C[C@@H](N2Cc3ccc(Cl)cc3C(C(=O)Nc3cncc4ccccc34)C2)CN1

RAL-THA-952697e1-2
0.291

View
O=C1CC(N2Cc3ccc(Cl)cc3C(C(=O)Nc3cncc4ccccc34)C2)CN1

EDJ-MED-12c4873b-7
0.291

View
O=C1C[C@H](N2Cc3ccc(Cl)cc3C(C(=O)Nc3cncc4ccccc34)C2)CN1

RAL-THA-952697e1-1
0.291

View
CN(C)S(=O)(=O)N1Cc2ccc(Cl)cc2C(C(=O)Nc2cncc3ccc(F)cc23)C1

EDJ-MED-841e0cf0-6
0.290

View
CN(C)S(=O)(=O)N1Cc2ccc(Cl)cc2[C@H](C(=O)Nc2cncc3ccc(F)cc23)C1

EDJ-MED-670ad2ee-7
0.290

View
CN(C)S(=O)(=O)N1Cc2ccc(Cl)cc2[C@@H](C(=O)Nc2cncc3ccc(F)cc23)C1

EDJ-MED-670ad2ee-8
0.290

View
O=C(Nc1cncc2ccccc12)C1CN(C(=O)C2CCCN2)Cc2ccc(Cl)cc21

ALF-EVA-0e90125c-1
0.289

View
O=C(Nc1cncc2ccccc12)C1CN(S(=O)(=O)N2CCOCC2)Cc2ccc(Cl)cc21

EDJ-MED-1981ceba-1
0.289

View
CN1Cc2ccc(Cl)cc2C(C(=O)Nc2cncc3ccccc23)C1

MAT-POS-dd3ad2b5-1
0.288

View
CN1Cc2ccc(Cl)cc2C(C(=O)Nc2cncc3ccccc23)C1

BEN-DND-f2e727cd-6
0.288

View
CN1CCCc2cccc3cncc(c23)NC(=O)C2CN(CC1=O)Cc1ccccc12

MAT-UNK-88dc5cbd-1
0.288

View
O=C(Nc1cncc2ccccc12)C1CN(C(=O)c2ccnn2C2CC2)Cc2ccc(Cl)cc21

MAT-POS-be048f2c-3
0.288

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Cn1nccc1C(=O)N1Cc2ccc(Cl)cc2C(C(=O)Nc2cncc3ccccc23)C1

MAT-POS-4223bc15-40
0.287

View
O=C(Nc1cncc2ccccc12)[C@@H]1CN(S(=O)(=O)N2CCNCC2)Cc2ccc(Cl)cc21

BEN-DND-32596b04-1
0.287

View
NC1(CN2Cc3ccc(Cl)cc3C(C(=O)Nc3cncc4ccccc34)C2)COC1

MAT-UNK-35705829-1
0.286

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CC(C)n1nccc1C(=O)N1Cc2ccc(Cl)cc2C(C(=O)Nc2cncc3ccccc23)C1

MAT-POS-be048f2c-2
0.286

View
O=C(Nc1cncc2ccccc12)C1c2cc(Cl)ccc2CN1c1c(O)c(=O)c1=O

DAR-DIA-4987d2cd-4
0.285

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O=C(Nc1cncc2ccccc12)C1CN(CC(F)F)Cc2ccc(Cl)cc21

MIC-UNK-482af05e-2
0.285

View
CNC1(CN2Cc3ccc(Cl)cc3C(C(=O)Nc3cncc4ccccc34)C2)COC1

MAT-UNK-f490e871-1
0.284

View
Cn1ncc(S(=O)(=O)N2Cc3ccc(Cl)cc3C(C(=O)Nc3cncc4ccccc34)C2)n1

MAT-POS-4223bc15-31
0.283

View
O=C1CC(S(=O)(=O)N2Cc3ccc(Cl)cc3C(C(=O)Nc3cncc4ccccc34)C2)CN1

ALF-EVA-0e90125c-3
0.283

View
CN1CCc2cccc3cncc(c23)NC(=O)C2CN(CC1=O)Cc1ccccc12

MAT-UNK-1d9ee2ed-1
0.282

View
Nc1c(N2Cc3ccc(Cl)cc3C2C(=O)Nc2cncc3ccccc23)c(=O)c1=O

DAR-DIA-4987d2cd-3
0.282

View
O=C(Nc1cncc2ccccc12)C1CN(C(=O)c2cnco2)Cc2ccc(Cl)cc21

MAT-POS-4223bc15-36
0.281

View
O=C(Nc1cncc2ccccc12)C1CN(S(=O)(=O)CC2(Cl)CC2)Cc2ccc(Cl)cc21

PET-UNK-615ad708-5
0.281

View
O=C(Nc1cncc2ccccc12)[C@@H]1CN(S(=O)(=O)CC2(Cl)CC2)Cc2ccc(Cl)cc21

PET-UNK-ff046148-1
0.281

View
O=C(Nc1cncc2ccccc12)[C@@H]1CN(S(=O)(=O)CC2(Cl)CC2)Cc2ccc(Cl)cc21

PET-UNK-615ad708-2
0.281

View
O=C(Nc1cncc2ccccc12)[C@@H]1CN(S(=O)(=O)N2CCC(F)(F)C2)Cc2ccc(Cl)cc21

PET-UNK-d61f3ea6-4
0.281

View
O=C(Nc1cncc2ccccc12)C1CN(S(=O)(=O)N2CCC2)Cc2ccc(Cl)cc21

EDJ-MED-1981ceba-2
0.280

View
O=C(Nc1cncc2ccccc12)[C@@H]1CN(S(=O)(=O)N2CC(O)C2)Cc2ccc(Cl)cc21

BEN-DND-32596b04-7
0.280

View
CC1(O)CN(S(=O)(=O)N2Cc3ccc(Cl)cc3[C@H](C(=O)Nc3cncc4ccccc34)C2)C1

BEN-DND-32596b04-8
0.279

View
COC1CN(S(=O)(=O)N2Cc3ccc(Cl)cc3C(C(=O)Nc3cncc4ccccc34)C2)C1

EDJ-MED-1981ceba-3
0.279

View
O=C(O)CN1Cc2ccc(Cl)cc2C(C(=O)Nc2cncc3ccccc23)C1

EDJ-MED-c40d95bc-2
0.279

View
NC(=O)CN1Cc2ccc(Cl)cc2C(C(=O)Nc2cncc3ccccc23)C1

MAT-POS-4223bc15-25
0.279

View
O=C(O)CN1Cc2ccc(Cl)cc2C(C(=O)Nc2cncc3ccccc23)C1

MAT-POS-4223bc15-21
0.279

View
CCn1nccc1C(=O)N1Cc2ccc(Cl)cc2C(C(=O)Nc2cncc3ccccc23)C1

MAT-POS-be048f2c-1
0.279

View
O=C(Nc1cncc2ccccc12)C1CN(S(=O)(=O)C2COC2)Cc2ccc(Cl)cc21

MAT-POS-4223bc15-7
0.278

View
N#CC1(CS(=O)(=O)N2Cc3ccc(Cl)cc3C(C(=O)Nc3cncc4ccccc34)C2)CCOCC1

MAT-POS-5cd9ea36-6
0.278

View
N#CC1(CS(=O)(=O)N2Cc3ccc(Cl)cc3[C@H](C(=O)Nc3cncc4ccccc34)C2)CCOCC1

MAT-POS-bf364d7a-9
0.278

View
N#CC1(CS(=O)(=O)N2Cc3ccc(Cl)cc3[C@@H](C(=O)Nc3cncc4ccccc34)C2)CCOCC1

MAT-POS-bf364d7a-10
0.278

View
O=C(Nc1cncc2ccccc12)C1CN(S(=O)(=O)c2cnco2)Cc2ccc(Cl)cc21

ALF-EVA-0e90125c-5
0.277

View
CC1(CS(=O)(=O)N2Cc3ccc(Cl)cc3C(C(=O)Nc3cncc4ccccc34)C2)CC1

MAT-POS-5cd9ea36-10
0.277

View
CC1(CS(=O)(=O)N2Cc3ccc(Cl)cc3[C@@H](C(=O)Nc3cncc4ccccc34)C2)CC1

MAT-POS-dd1fff26-1
0.277

View
O=C(Nc1cncc2ccccc12)C1c2cc(Cl)ccc2CCN1S(=O)(=O)c1ncc[nH]1

EDJ-MED-487c5e9f-5
0.277

View
O=C(Nc1cncc2ccccc12)C1CN(S(=O)(=O)c2cnns2)Cc2ccc(Cl)cc21

ALF-EVA-07677224-6
0.277

View
CC1(CS(=O)(=O)N2Cc3ccc(Cl)cc3[C@H](C(=O)Nc3cncc4ccccc34)C2)CC1

MAT-POS-dd1fff26-2
0.277

View
C#CCN1Cc2ccc(Cl)cc2C(C(=O)Nc2cncc3ccccc23)C1

EDJ-MED-e9a22d5d-1
0.277

View
O=C(Nc1cncc2ccccc12)C1CN(S(=O)(=O)C2CC2)Cc2ccc(Cl)cc21

MAT-POS-4223bc15-3
0.277

View
CNS(=O)(=O)N1Cc2ccc(Cl)cc2C(C(=O)Nc2cncc3ccccc23)C1

MAT-POS-4223bc15-1
0.277

View
CNC(=O)NS(=O)(=O)N1Cc2ccc(Cl)cc2C(C(=O)Nc2cncc3ccccc23)C1

MAT-POS-4223bc15-29
0.276

View
O=C(Nc1cncc2ccccc12)[C@@H]1CN(S(=O)(=O)N2CCCC2)Cc2ccc(Cl)cc21

PET-UNK-d61f3ea6-1
0.276

View
CC(C)NS(=O)(=O)N1Cc2ccc(Cl)cc2C(C(=O)Nc2cncc3ccccc23)C1

MAT-POS-5cd9ea36-4
0.276

View
CNS(=O)(=O)CN1Cc2ccc(Cl)cc2C(C(=O)Nc2cncc3ccccc23)C1

RAL-THA-ee48ba5f-1
0.276

View
CNS(=O)(=O)CN1Cc2ccc(Cl)cc2C(C(=O)Nc2cncc3ccccc23)C1

EDJ-MED-fa7708b3-1
0.276

View
CS(=O)(=O)N1Cc2ccc(Cl)cc2C1C(=O)Nc1cncc2ccccc12

ALP-POS-d054b76b-2
0.276

View
N#CC1(NS(=O)(=O)N2Cc3ccc(Cl)cc3C(C(=O)Nc3cncc4ccccc34)C2)CC1

DAR-DIA-5e50e037-1
0.275

View
N#CC1(CS(=O)(=O)N2Cc3ccc(Cl)cc3[C@H](C(=O)Nc3cncc4ccccc34)C2)CO1

JOH-SUS-07b743f6-6
0.275

View
CC1OCCC1S(=O)(=O)N1Cc2ccc(Cl)cc2C(C(=O)Nc2cncc3ccccc23)C1

ALF-EVA-07677224-4
0.275

View
O=C(Nc1cncc2ccccc12)C1CN(S(=O)(=O)c2cocn2)Cc2ccc(Cl)cc21

ALF-EVA-0e90125c-8
0.275

View
CC(C)(C)S(=O)(=O)N1Cc2ccc(Cl)cc2[C@H](C(=O)Nc2cncc3ccccc23)C1

PET-UNK-d61f3ea6-2
0.275

View
CNC(=O)CN1Cc2ccc(Cl)cc2C(C(=O)Nc2cncc3ccccc23)C1

MAT-POS-4223bc15-23
0.275

View
CNC(=O)CN1Cc2ccc(Cl)cc2[C@H](C(=O)Nc2cncc3ccccc23)C1

MAT-POS-8293a91a-4
0.275

View
CNC(=O)CN1Cc2ccc(Cl)cc2[C@@H](C(=O)Nc2cncc3ccccc23)C1

MAT-POS-8293a91a-5
0.275

View
CC(C)(O)CN1Cc2ccc(Cl)cc2C(C(=O)Nc2cncc3ccccc23)C1

MAT-POS-4223bc15-27
0.275

View
O=C(Nc1cncc2ccccc12)C1CN(CC(F)(F)F)Cc2ccc(Cl)cc21

MAT-POS-4223bc15-26
0.275

View
CCCn1nccc1C(=O)N1Cc2ccc(Cl)cc2C(C(=O)Nc2cncc3ccccc23)C1

MAT-POS-be048f2c-4
0.275

View
CN(C1CC1)S(=O)(=O)N1Cc2ccc(Cl)cc2C(C(=O)Nc2cncc3ccccc23)C1

MAT-POS-5cd9ea36-20
0.274

View
O=C(Nc1cncc2ccccc12)C1CN(c2ncc[nH]2)Cc2ccc(Cl)cc21

MAT-POS-4223bc15-32
0.274

View
CC(=O)N1Cc2ccc(Cl)cc2C(C(=O)Nc2cncc3ccccc23)C1

MAT-POS-dd3ad2b5-2
0.273

View
NC(=O)N1Cc2ccc(Cl)cc2C(C(=O)Nc2cncc3ccccc23)C1

MAT-POS-dd3ad2b5-3
0.273

View
COC(=O)N1Cc2ccc(Cl)cc2C(C(=O)Nc2cncc3ccccc23)C1

RAL-THA-6e4c80cf-1
0.273

View
CC(=O)N1Cc2ccc(Cl)cc2[C@H](C(=O)Nc2cncc3ccccc23)C1

PET-UNK-9b23ef84-2
0.273

View
CS(=O)(=O)N1Cc2ccc(Cl)cc2[C@@H](C(=O)Nc2cncc3ccccc23)C1

MAT-POS-24589f88-2
0.273

View
CS(=O)(=O)N1Cc2ccc(Cl)cc2C(C(=O)Nc2cncc3ccccc23)C1

MAT-POS-dd3ad2b5-4
0.273

View
COC(=O)N1Cc2ccc(Cl)cc2C(C(=O)Nc2cncc3ccccc23)C1

MAT-POS-4223bc15-19
0.273

View
CS(=O)(=O)N1Cc2ccc(Cl)cc2[C@H](C(=O)Nc2cncc3ccccc23)C1

MAT-POS-24589f88-3
0.273

View
O=C1Nc2ccc(Cl)cc2C12NCCN(c1cncc3ccccc13)C2=O

YVE-CNR-132fc2df-1
0.273

View
O=C(Nc1cncc2ccccc12)C1CN(S(=O)(=O)c2cccnn2)Cc2ccc(Cl)cc21

ALF-EVA-07677224-5
0.273

View
O=C(Nc1cncc2ccccc12)[C@@H]1CN(S(=O)(=O)CN2CCCO2)Cc2ccc(Cl)cc21

ANN-CHE-e1757302-4
0.273

View
O=C(Nc1cncc2ccccc12)[C@@H]1CN(S(=O)(=O)CC2(CF)CC2)Cc2ccc(Cl)cc21

XIA-UNK-c8ef6831-1
0.273

View
Cc1n[nH]c(CN2Cc3ccc(Cl)cc3C(C(=O)Nc3cncc4ccccc34)C2)n1

EDJ-MED-fa7708b3-3
0.273

View
CC1(CS(=O)(=O)N2Cc3ccc(Cl)cc3C(C(=O)Nc3cncc4ccc(F)cc34)C2)CC1

MAT-POS-81ae2990-3
0.273

View
O=C(Nc1cncc2ccc(F)cc12)C1CN(S(=O)(=O)C2CC2)Cc2ccc(Cl)cc21

EDJ-MED-841e0cf0-5
0.273

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Discussion:

Contributor: Matthew Duncton - Mon, 13 Sep 2021 20:38:04 +0000