Molecule Details

CYN-UNK-c04ce8cb-1 View Submission
CN(C(=O)[C@@H]1CN(CS(C)(=O)=O)CC2C=CC=CC21)c1cncc2ccccc12
Molecular Properties
SMILES:
CN(C(=O)[C@@H]1CN(CS(C)(=O)=O)CC2C=CC=CC21)c1cncc2ccccc12
MW: 411.16
Fraction sp3: 0.36
HBA: 5
HBD: 0
Rotatable Bonds: 4
TPSA: 70.58
cLogP: 2.49
Covalent Warhead: ✗
Covalent Fragment: ✗

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

MAT-POS-8293a91a-5

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CN(C(=O)Cc1cc(F)cc(F)c1)c1cncc2ccccc12

ALF-EVA-a24cc7ce-7
0.415

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CN(C(=O)C1CCOc2ccccc21)c1cncc2ccccc12

MAK-UNK-3875bbc8-3
0.402

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CN(C(=O)C1COc2ccc(Cl)cc21)c1cncc2ccccc12

ALF-EVA-a24cc7ce-2
0.394

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Cc1ccc2c(c1)C(C(=O)N(C)c1cncc3ccccc13)CCO2

MAK-UNK-3875bbc8-1
0.387

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CN(C(=O)[C@@H]1CCOc2ccc(Cl)cc21)c1cncc2ccccc12

WIL-UCB-7ba4ac3a-2
0.383

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CN(C(=O)C1CCOc2ccc(Cl)cc21)c1cncc2ccccc12

MAK-UNK-3875bbc8-2
0.383

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CN(C(=O)Cc1cccc(Cl)c1)c1cncc2ccccc12

MAT-POS-bb423b95-7
0.374

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O=CCCN(C(=O)C1CCOC2C=CC=CC21)c1cncc2ccccc12

WEN-TEX-0031cf67-1
0.360

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CS(=O)(=O)N(C(=O)CC1CCCC(C(F)F)C1O)c1cncc2ccccc12

MAK-UNK-c749d764-33
0.355

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O=C(Cc1cccc(Cl)c1)N(C(=O)C1CC1F)c1cncc2ccccc12

JOH-UNI-a38a7bdd-5
0.336

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CN(C(=O)C(CC#N)c1cccc(Cl)c1)c1cncc2ccccc12

JOH-UNI-3fc3434e-7
0.330

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CN(C(=O)C(CC#N)c1cccc(Cl)c1)c1cncc2ccccc12

JOH-UNI-ee5ed7c8-7
0.330

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O=C(Cc1cccc(Cl)c1)N(C(=O)C1CC1C(F)(F)F)c1cncc2ccccc12

JOH-UNI-a38a7bdd-6
0.327

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CSN(C(=O)CC1CCCC(C(F)F)C1O)c1cncc2ccccc12

MAK-UNK-c749d764-10
0.327

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

RAL-THA-ee48ba5f-5
0.325

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CN1C[C@@H](C(=O)N(C#N)c2cncc3ccccc23)c2cc(Cl)ccc2S1(=O)=O

PET-UNK-064639eb-2
0.322

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CN1CC(C(=O)N(C#N)c2cncc3ccccc23)c2cc(Cl)ccc2S1(=O)=O

PET-UNK-064639eb-5
0.322

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CC(O)N(C(=O)CC1CCCC(C(F)F)C1O)c1cncc2ccccc12

MAK-UNK-c749d764-16
0.321

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CCN(C(=O)CC1CCCC(C(F)F)C1O)c1cncc2ccccc12

MAK-UNK-c749d764-24
0.318

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CC(=O)N(C(=O)Cc1cccc(Cl)c1)c1cncc2ccccc12

VLA-UCB-05e51b3f-17
0.314

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CS(=O)(=O)CN1CC(C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc2C1=O

EDJ-MED-eb111c00-4
0.311

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N#CN(C(=O)[C@@H]1CCS(=O)(=O)c2ccc(Cl)cc21)c1cncc2ccccc12

PET-UNK-064639eb-1
0.310

View
N#CN(C(=O)C1CCS(=O)(=O)c2ccc(Cl)cc21)c1cncc2ccccc12

PET-UNK-064639eb-4
0.310

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CCCN(C(=O)CC1CCCC(C(F)F)C1O)c1cncc2ccccc12

MAK-UNK-c749d764-20
0.310

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CNC(=O)CN1C[C@@H](C(=O)N(C#N)c2cncc3ccccc23)c2cc(Cl)ccc2C1=O

PET-UNK-f860268d-1
0.309

View
CNC(=O)CN1CC(C(=O)N(C#N)c2cncc3ccccc23)c2cc(Cl)ccc2C1=O

PET-UNK-f860268d-4
0.309

View
NCN(C(=O)CC1CCCC(C(F)F)C1O)c1cncc2ccccc12

MAK-UNK-c749d764-19
0.306

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C=CC(=O)N(C(=O)Cc1ccc(Cl)c(Cl)c1)c1cncc2ccccc12

MAT-POS-e69ad64a-3
0.306

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O=C(Cc1cccc(Cl)c1)N(c1cncc2ccccc12)S(=O)(=O)F

JOH-UNI-50ce7ec3-2
0.306

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COC1(CS(=O)(=O)N2CC(C(=O)N(C#N)c3cncc4ccccc34)c3cc(Cl)ccc3C2=O)CC1

PET-UNK-9b053684-5
0.305

View
COC1(CS(=O)(=O)N2C[C@@H](C(=O)N(C#N)c3cncc4ccccc34)c3cc(Cl)ccc3C2=O)CC1

PET-UNK-9b053684-2
0.305

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COC(=O)CN(C(=O)C1COc2ccc(Cl)cc21)c1cncc2ccccc12

JOH-UNI-21fd6073-3
0.305

View
COC(=O)N(C(=O)Cc1cccc(Cl)c1)c1cncc2ccccc12

PET-UNK-12d8d43f-2
0.303

View
N#CN(C(=O)[C@@H]1CN(S(=O)(=O)CC2(C#N)CC2)Cc2ccc(Cl)cc21)c1cncc2ccccc12

PET-UNK-9b053684-3
0.302

View
N#CN(C(=O)C1CN(S(=O)(=O)CC2(C#N)CC2)Cc2ccc(Cl)cc21)c1cncc2ccccc12

PET-UNK-615ad708-6
0.302

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N#CN(C(=O)[C@@H]1CN(S(=O)(=O)CC2(C#N)CC2)Cc2ccc(Cl)cc21)c1cncc2ccccc12

PET-UNK-615ad708-3
0.302

View
N#CN(C(=O)C1CN(S(=O)(=O)CC2(C#N)CC2)Cc2ccc(Cl)cc21)c1cncc2ccccc12

PET-UNK-9b053684-6
0.302

View
CC(=O)N1CCN(CC(=O)N(C(=O)[C@H]2CCOc3ccc(Cl)cc32)c2cncc3ccccc23)CC1

VLA-UCB-05e51b3f-7
0.302

View
CC(=O)N1CCN(CC(=O)N(C(=O)[C@@H]2CCOc3ccc(Cl)cc32)c2cncc3ccccc23)CC1

VLA-UCB-50c39ae8-4
0.302

View
O=C(CCl)N(C(=O)Cc1cccc(Cl)c1)c1cncc2ccccc12

PET-UNK-6c2be958-1
0.302

View
O=C(CCl)N(C(=O)Cc1cccc(Cl)c1)c1cncc2ccccc12

VLA-UCB-05e51b3f-15
0.302

View
CCCCN(C(=O)CC1CCCC(C(F)F)C1O)c1cncc2ccccc12

MAK-UNK-c749d764-21
0.302

View
O=C(C1CCOc2ccc(Cl)cc21)N(CCC(O)S(=O)(=O)O)c1cncc2ccccc12

VLA-UNK-5c5a631c-1
0.302

View
COC(=O)N(C(=O)CC1CCCC(C(F)F)C1O)c1cncc2ccccc12

MAK-UNK-c749d764-25
0.301

View
O=C(CC1CCCC(C(F)F)C1O)N(CO)c1cncc2ccccc12

MAK-UNK-c749d764-5
0.300

View
C=CC(=O)N(C(=O)[C@H]1c2cc(Cl)ccc2OC[C@@H]1C)c1cncc2ccccc12

DAR-DIA-5ff57136-2
0.300

View
O=CN(C(=O)CC1CCCC(C(F)F)C1O)c1cncc2ccccc12

MAK-UNK-c749d764-28
0.300

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C=CC(=O)N(C(=O)[C@H]1c2cc(Cl)ccc2OC[C@H]1C)c1cncc2ccccc12

DAR-DIA-5ff57136-1
0.300

View
O=C([C@@H]1CCOc2ccc(Cl)cc21)N(Cc1cnco1)c1cncc2ccccc12

ALP-UNI-44c99a80-3
0.298

View
CN1CCN(C(=O)Cc2cncc3ccccc23)CC1CNS(N)(=O)=O

MIC-UNK-460e637d-1
0.298

View
NCCN(C(=O)C1CCOC2C=CC(Cl)=CC21)c1cncc2ccccc12

WEN-TEX-cd7d53aa-1
0.298

View
C=C=CC(=O)N(C(=O)[C@@H]1CCOc2ccc(Cl)cc21)c1cncc2ccccc12

DAR-DIA-5ff57136-11
0.298

View
CC1(OCN(C(=O)CC2CCCC(C(F)F)C2O)c2cncc3ccccc23)CNC1

MAK-UNK-c749d764-3
0.298

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C=CS(=O)(=O)N(C(=O)Cc1cccc(Cl)c1)c1cncc2ccccc12

JOH-UNI-50ce7ec3-1
0.297

View
O=C(CCl)N(C(=O)[C@@H]1CCOc2ccc(Cl)cc21)c1cncc2ccccc12

VLA-UCB-50c39ae8-6
0.297

View
O=C(CCl)N(C(=O)[C@H]1CCOc2ccc(Cl)cc21)c1cncc2ccccc12

VLA-UCB-05e51b3f-9
0.297

View
CC(C)N(C(=O)[C@@H]1CCOc2cc(F)c(Cl)cc21)c1cncc2ccccc12

BEN-DND-d1eb1f41-17
0.297

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CS(=O)(=O)N1CC(C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc21

ALP-POS-d054b76b-1
0.296

View
O=CCCN(C(=O)C1CCOc2ccc(Cl)cc21)c1cncc2ccccc12

VLA-UNK-5c5a631c-2
0.295

View
C=C=CC(=O)N(C(=O)Cc1cccc(Cl)c1)c1cncc2ccccc12

DAR-DIA-076fb6ea-8
0.295

View
N#CN(C(=O)[C@@H]1CN(S(=O)(=O)CC2(C#N)CC2)C(=O)c2ccc(Cl)cc21)c1cncc2ccccc12

PET-UNK-9b053684-1
0.295

View
N#CN(C(=O)C1CN(S(=O)(=O)CC2(C#N)CC2)C(=O)c2ccc(Cl)cc21)c1cncc2ccccc12

PET-UNK-9b053684-4
0.295

View
C=CC(=O)N(C(=O)C1CCNc2ccc(Cl)cc21)c1cncc2ccccc12

MAT-POS-e69ad64a-1
0.294

View
CC#CC(=O)N(C(=O)C1COc2ccc(Cl)cc21)c1cncc2ccccc12

NIR-THE-af15c15d-1
0.294

View
CN(C)C/C=C/C(=O)N(C(=O)[C@@H]1CCOc2ccc(Cl)cc21)c1cncc2ccccc12

DAR-DIA-5ff57136-19
0.294

View
O=C(CN(C(=O)C1COc2ccc(Cl)cc21)c1cncc2ccccc12)ON1C(=O)CCC1=O

JOH-UNI-21fd6073-4
0.294

View
N#CNC(=O)CN1C[C@@H](C(=O)N(C#N)c2cncc3ccccc23)c2cc(Cl)ccc2C1=O

PET-UNK-f860268d-3
0.294

View
N#CNC(=O)CN1CC(C(=O)N(C#N)c2cncc3ccccc23)c2cc(Cl)ccc2C1=O

PET-UNK-f860268d-6
0.294

View
CC(=O)N(C(=O)[C@H]1CCOc2ccc(Cl)cc21)c1cncc2ccccc12

VLA-UCB-05e51b3f-4
0.293

View
CC(=O)N(C(=O)[C@@H]1CCOc2ccc(Cl)cc21)c1cncc2ccccc12

VLA-UCB-50c39ae8-1
0.293

View
O=C(/C=C/CN1CCCCC1)N(C(=O)Cc1cccc(Cl)c1)c1cncc2ccccc12

DAR-DIA-076fb6ea-12
0.293

View
O=C(Cc1cccc(Cl)c1)N(C(=O)C(F)(F)F)c1cncc2ccccc12

JOH-UNI-a38a7bdd-1
0.291

View
C=CC(=O)N(C(=O)Cc1cccc(Cl)c1)c1cncc2ccccc12

DAR-DIA-076fb6ea-1
0.291

View
C=CC(=O)N(C(=O)Cc1cccc(Cl)c1)c1cncc2ccccc12

VLA-UCB-05e51b3f-16
0.291

View
C#CC(=O)N(C(=O)Cc1cccc(Cl)c1)c1cncc2ccccc12

DAR-DIA-56cf811e-1
0.291

View
CC(C)SCN(C(=O)CC1CCCC(C(F)F)C1O)c1cncc2ccccc12

MAK-UNK-c749d764-18
0.291

View
CN(C)C/C=C/C(=O)N(C(=O)Cc1cccc(Cl)c1)c1cncc2ccccc12

DAR-DIA-076fb6ea-11
0.291

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

RAL-THA-ee48ba5f-2
0.290

View
CCC1CN(c2cncc3ccccc23)C(=O)C12CN(CC(=O)NC)Cc1ccc(Cl)cc12

MAT-POS-50a80394-5
0.290

View
O=CN(C(=O)Cc1cccc(Cl)c1)c1cncc2ccccc12

PET-UNK-12d8d43f-1
0.290

View
C=CC(=O)N(C(=O)Cc1ccc(Cl)cc1)c1cncc2ccccc12

PET-UNK-e8c7a26f-1
0.290

View
NOC(=O)N(C(=O)CC1CCCC(C(F)F)C1O)c1cncc2ccccc12

MAK-UNK-c749d764-29
0.289

View
C#CCN(C(=O)[C@@H]1CCOc2ccc(Cl)cc21)c1cncc2ccccc12

DAR-DIA-5ff57136-13
0.289

View
O=CCC(=O)N(C(=O)C1CCOc2ccc(Cl)cc21)c1cncc2ccccc12

VLA-UNK-5c5a631c-3
0.289

View
O=C(C1CCOc2ccc(Cl)cc21)N(CC1CO1)c1cncc2ccccc12

VLA-UNK-4b5c0188-1
0.289

View
CS(=O)(=O)N1CC(C(=O)Nc2cncc3ccccc23)C2C3CCC(C3)C2C1

ALP-POS-347519b5-1
0.287

View
O=C(C1CCOc2ccc(Cl)cc21)N(NS(=O)(=O)F)c1cncc2ccccc12

JOH-UNI-ea72002d-7
0.287

View
O=C(C1CCOc2ccc(Cl)cc21)N(CCNC1CNC1)c1cncc2ccccc12

MAK-UNK-83e0a0b4-3
0.287

View
CNS(=O)(=O)CN1Cc2ccccc2C(C(=O)Nc2cncc3ccccc23)C1

EDJ-MED-54fbebd8-1
0.286

View
CN(C)C(=O)CN1CC(C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc2C1=O

RAL-THA-5e0a6f1a-1
0.285

View
O=C(Cc1cccc(Cl)c1)N(Cc1cnco1)c1cncc2ccccc12

ALP-UNI-44c99a80-4
0.284

View
N#CN(C(=O)Cc1cccc(Cl)c1)c1cncc2ccccc12

PET-UNK-5ecb6237-1
0.284

View
O=C(Nc1cncc2ccccc12)C1CN(S(=O)(=O)CC2CC2(F)F)Cc2ccc(Cl)cc21

MAT-POS-5cd9ea36-11
0.283

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

ALF-EVA-0e90125c-4
0.283

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

MAT-POS-4223bc15-6
0.283

View
C=CC(=O)N(C(=O)C1CCOc2ccc(Cl)cc21)c1cncc2ccccc12

MAT-POS-090737b9-1
0.283

View
C=CC(=O)N(C(=O)[C@@H]1CCOc2ccc(Cl)cc21)c1cncc2ccccc12

VLA-UCB-50c39ae8-7
0.283

View
C=CC(=O)N(C(=O)[C@H]1CCOc2ccc(Cl)cc21)c1cncc2ccccc12

VLA-UCB-05e51b3f-10
0.283

View
O=C([C@@H]1CCOc2ccc(Cl)cc21)N(CC#CBr)c1cncc2ccccc12

DAR-DIA-5ff57136-17
0.282

View
C=CS(=O)(=O)NN(C(=O)C1CCOc2ccc(Cl)cc21)c1cncc2ccccc12

JOH-UNI-ea72002d-6
0.282

View

Discussion:

Contributor: Cynthia - Wed, 20 Jul 2022 01:15:40 +0000