Molecule Details

XIA-UNK-e3342273-1 View Submission
N#CC1(CS(=O)(=O)N2Cc3ccc(Cl)cc3[C@H](c3nccn3-c3cncc4ccccc34)C2)CC1
Molecular Properties
SMILES:
N#CC1(CS(=O)(=O)N2Cc3ccc(Cl)cc3[C@H](c3nccn3-c3cncc4ccccc34)C2)CC1
MW: 503.12
Fraction sp3: 0.27
HBA: 6
HBD: 0
Rotatable Bonds: 5
TPSA: 91.88
cLogP: 4.65
Covalent Warhead: ✗
Covalent Fragment: ✗

Hetero_hetero

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

MAT-POS-e194df51-1
0.512

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

MAT-POS-e194df51-2
0.512

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

MAT-POS-dc2604c4-1
0.512

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

PET-UNK-615ad708-3
0.508

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

PET-UNK-9b053684-3
0.508

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

PET-UNK-615ad708-6
0.508

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

PET-UNK-9b053684-6
0.508

View
N#CC1(CS(=O)(=O)N2Cc3ccc(Cl)cc3C3(CCN(c4cncc5ccccc45)C3=O)C2)CC1

ALP-POS-ecbed2ba-4
0.504

View
N#CC1(CS(=O)(=O)N2Cc3ccc(Cl)cc3C3(CCN(c4cncc5ccccc45)C3=O)C2)CC1

EDJ-MED-8bb691af-6
0.504

View
N#CC1(CS(=O)(=O)N2Cc3ccc(Cl)cc3[C@@]3(CCN(c4cncc5ccccc45)C3=O)C2)CC1

MIK-ENA-5d9157e9-1
0.504

View
N#CC1(CS(=O)(=O)N2Cc3ccc(Cl)cc3[C@]3(CCN(c4cncc5ccccc45)C3=O)C2)CC1

MIK-ENA-5d9157e9-2
0.504

View
CC[C@@H]1CN(c2cncc3ccccc23)C(=O)[C@@]12CN(S(=O)(=O)CC1(C#N)CC1)Cc1ccc(Cl)cc12

MIK-ENA-0547b12c-1
0.488

View
CCC1CN(c2cncc3ccccc23)C(=O)C12CN(S(=O)(=O)CC1(C#N)CC1)Cc1ccc(Cl)cc12

MAT-POS-50a80394-2
0.488

View
CC[C@H]1CN(c2cncc3ccccc23)C(=O)[C@]12CN(S(=O)(=O)CC1(C#N)CC1)Cc1ccc(Cl)cc12

MIK-ENA-be04d1d4-1
0.488

View
CC[C@H]1CN(c2cncc3ccccc23)C(=O)[C@@]12CN(S(=O)(=O)CC1(C#N)CC1)Cc1ccc(Cl)cc12

MIK-ENA-e143773d-1
0.488

View
CC[C@@H]1CN(c2cncc3ccccc23)C(=O)[C@]12CN(S(=O)(=O)CC1(C#N)CC1)Cc1ccc(Cl)cc12

MIK-ENA-edcfce18-1
0.488

View
N#CC1(CS(=O)(=O)N2Cc3ccc(Cl)cc3C3(CC(=O)N(c4cncc5ccccc45)C3=O)C2)CC1

MAT-POS-1bed62cf-1
0.488

View
N#CC1(CS(=O)(=O)N2Cc3ccc(Cl)cc3[C@@]3(CC(=O)N(c4cncc5ccccc45)C3=O)C2)CC1

LUO-POS-868e8996-9
0.488

View
N#CC1(CS(=O)(=O)N2Cc3ccc(Cl)cc3[C@]3(CC(=O)N(c4cncc5ccccc45)C3=O)C2)CC1

LUO-POS-868e8996-10
0.488

View
N#CC1(CS(=O)(=O)N2Cc3ccc(Cl)cc3C(C(=O)Nc3cncc4ccccc34)C2)CCC1

MAT-POS-4223bc15-12
0.488

View
N#CC1(CS(=O)(=O)N2Cc3ccc(Cl)cc3C3(C2)C(=O)N(c2cncc4ccccc24)CC3C2CC2)CC1

MIC-UNK-257d841f-1
0.484

View
N#CC1(CS(=O)(=O)N2Cc3ccc(Cl)cc3C3(C2)C(=O)N(c2cncc4ccccc24)CC3C2CC2)CC1

MAT-POS-b3212acf-2
0.484

View
N#CC1(CS(=O)(=O)N2Cc3ccc(Cl)cc3C(C(=O)Nc3cncc4ccccc34)C2)CCCC1

MAT-POS-5cd9ea36-5
0.480

View
CC1CN(c2cncc3ccccc23)C(=O)C12CN(S(=O)(=O)CC1(C#N)CC1)Cc1ccc(Cl)cc12

MAT-POS-50a80394-1
0.477

View
CCC1C(=O)N(c2cncc3ccccc23)C(=O)C12CN(S(=O)(=O)CC1(C#N)CC1)Cc1ccc(Cl)cc12

MIC-UNK-eb20c3e1-3
0.477

View
C[C@H]1CN(c2cncc3ccccc23)C(=O)[C@]12CN(S(=O)(=O)CC1(C#N)CC1)Cc1ccc(Cl)cc12

MIK-ENA-99706bb8-1
0.477

View
C[C@H]1CN(c2cncc3ccccc23)C(=O)[C@@]12CN(S(=O)(=O)CC1(C#N)CC1)Cc1ccc(Cl)cc12

MIK-ENA-17e27e9c-1
0.477

View
C[C@@H]1CN(c2cncc3ccccc23)C(=O)[C@]12CN(S(=O)(=O)CC1(C#N)CC1)Cc1ccc(Cl)cc12

MIK-ENA-623fe2a6-1
0.477

View
C[C@@H]1CN(c2cncc3ccccc23)C(=O)[C@@]12CN(S(=O)(=O)CC1(C#N)CC1)Cc1ccc(Cl)cc12

MIK-ENA-2c0ad173-1
0.477

View
N#CC1(CS(=O)(=O)N2Cc3ccc(Cl)cc3C3(CCN(c4cncc5ccccc45)C3)C2)CC1

EDJ-MED-8bb691af-2
0.476

View
N#CC1(CS(=O)(=O)N2Cc3ccc(Cl)cc3C3(C2)C(=O)N(c2cncc4ccccc24)CC32CC2)CC1

ALP-POS-01611061-2
0.476

View
N#CC1(CS(=O)(=O)N2Cc3ccc(Cl)cc3C3(C2)C(=O)N(c2cncc4ccccc24)CC32CC2)CC1

LUO-POS-f7b1afe6-1
0.476

View
N#CC1(CS(=O)(=O)N2Cc3ccc(Cl)cc3[C@@]3(CCC(=O)N(c4cncc5ccccc45)C3=O)C2)CC1

PET-UNK-143b31ee-1
0.473

View
N#CC1(CS(=O)(=O)N2Cc3ccc(Cl)cc3[C@@]3(CNC(=O)N(c4cncc5ccccc45)C3=O)C2)CC1

PET-UNK-143b31ee-2
0.473

View
N#CC1(CS(=O)(=O)N2Cc3ccc(Cl)cc3C3(CCC(=O)N(c4cncc5ccccc45)C3=O)C2)CC1

PET-UNK-143b31ee-4
0.473

View
N#CC1(CS(=O)(=O)N2Cc3ccc(Cl)cc3C3(CNC(=O)N(c4cncc5ccccc45)C3=O)C2)CC1

PET-UNK-143b31ee-5
0.473

View
N#CC1(CS(=O)(=O)N2Cc3ccc(Cl)cc3C3(CC(=O)N(c4cncc5ccccc45)C3)C2)CC1

EDJ-MED-8bb691af-5
0.472

View
CC1(C)CN(c2cncc3ccccc23)C(=O)C12CN(S(=O)(=O)CC1(C#N)CC1)Cc1ccc(Cl)cc12

MAT-POS-50a80394-8
0.472

View
N#CC1(CS(=O)(=O)N2Cc3ccc(Cl)cc3C3(CCN(c4cncc5ccccc45)C3=O)C2)CCC1

ALP-POS-ecbed2ba-8
0.472

View
CC1(C)CN(c2cncc3ccccc23)C(=O)C12CN(S(=O)(=O)CC1(C#N)CC1)Cc1ccc(Cl)cc12

ALP-POS-01611061-1
0.472

View
CC1(C)CN(c2cncc3ccccc23)C(=O)C12CN(S(=O)(=O)CC1(C#N)CC1)Cc1ccc(Cl)cc12

LUO-POS-f7b1afe6-2
0.472

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

MAT-POS-5cd9ea36-6
0.469

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

MAT-POS-bf364d7a-9
0.469

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

MAT-POS-bf364d7a-10
0.469

View
CC(C)C1CN(c2cncc3ccccc23)C(=O)C12CN(S(=O)(=O)CC1(C#N)CC1)Cc1ccc(Cl)cc12

MAT-POS-50a80394-3
0.469

View
CC(C)C1CN(c2cncc3ccccc23)C(=O)C12CN(S(=O)(=O)CC1(C#N)CC1)Cc1ccc(Cl)cc12

MAT-POS-b3212acf-1
0.469

View
N#CC1(CS(=O)(=O)N2Cc3ccc(Cl)cc3C3(C2)N=CN(c2cncc4ccccc24)C3=O)CC1

EDG-MED-00af8776-1
0.469

View
N#CC1(CS(=O)(=O)N2Cc3ccc(Cl)cc3C3(C2)N=CN(c2cncc4ccccc24)C3=O)CC1

EDG-MED-0c930815-1
0.469

View
N#CC1(CS(=O)(=O)N2Cc3ccc(Cl)cc3C3(CCCN(c4cncc5ccccc45)C3=O)C2)CC1

ALP-POS-133e7cd9-2
0.469

View
N#CC1(CS(=O)(=O)N2Cc3ccc(Cl)cc3C3(C2)N=CN(c2cncc4ccccc24)C3=O)CC1

EDG-MED-b6bce001-1
0.469

View
N#CC1(CS(=O)(=O)N2Cc3ccc(Cl)cc3C3(C2)C(=O)CN(c2cncc4ccccc24)C3=O)CC1

EDJ-MED-a12e3a20-1
0.468

View
N#CC1(CS(=O)(=O)N2Cc3ccc(Cl)cc3[C@@]3(C2)C(=O)N(c2cncc4ccccc24)CC3(F)F)CC1

EDJ-MED-7e491f08-1
0.468

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

MAT-POS-5cd9ea36-7
0.466

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

MAT-POS-bf364d7a-11
0.466

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

MAT-POS-bf364d7a-12
0.466

View
CCN1C2(CN(S(=O)(=O)CC3(C#N)CC3)Cc3ccc(Cl)cc32)C(=O)N(c2cncc3ccccc23)S1(=O)=O

MIC-UNK-7b6fe9e8-3
0.466

View
N#CC1(CS(=O)(=O)N2Cc3ccc(Cl)cc3C3(CCN(c4cncc5ccccc45)C3=O)C2)CCCC1

ALP-POS-ecbed2ba-15
0.465

View
CN1C(=O)N(c2cncc3ccccc23)C(=O)C12CN(S(=O)(=O)CC1(C#N)CC1)Cc1ccc(Cl)cc12

MIC-UNK-7b6fe9e8-2
0.465

View
CN1C(=O)N(c2cncc3ccccc23)C(=O)C12CN(S(=O)(=O)CC1(C#N)CC1)Cc1ccc(Cl)cc12

MAT-POS-c2d406ed-2
0.465

View
N#CC1(CS(=O)(=O)N2Cc3ccc(Cl)cc3C3(C2)CC2(CC2)N(c2cncc4ccccc24)C3=O)CC1

LUO-POS-e1dab717-15
0.465

View
N#CC1(CS(=O)(=O)N2Cc3ccc(Cl)cc3C3(C2)C(=O)N(c2cncc4ccccc24)CC32CCC2)CC1

ALP-POS-01611061-3
0.465

View
N#CC1(CS(=O)(=O)N2Cc3ccc(Cl)cc3C3(C2)C(=O)N(c2cncc4ccccc24)CC3CC2CC2)CC1

MIC-UNK-257d841f-2
0.462

View
CC1=NC2(CN(S(=O)(=O)CC3(C#N)CC3)Cc3ccc(Cl)cc32)C(=O)N1c1cncc2ccccc12

EDG-MED-b6bce001-2
0.462

View
CN1C(=S)N(c2cncc3ccccc23)C(=O)C12CN(S(=O)(=O)CC1(C#N)CC1)Cc1ccc(Cl)cc12

MAT-POS-c2d406ed-4
0.462

View
CC1(C)CC2(CN(S(=O)(=O)CC3(C#N)CC3)Cc3ccc(Cl)cc32)C(=O)N1c1cncc2ccccc12

LUO-POS-e1dab717-16
0.462

View
C=C1C(=O)[C@]2(CN(S(=O)(=O)CC3(C#N)CC3)Cc3ccc(Cl)cc32)C(=O)N1c1cncc2ccccc12

PET-UNK-94036022-6
0.461

View
N#CC1(CS(=O)(=O)N2Cc3ccc(Cl)cc3C3(C2)NS(=O)(=O)N(c2cncc4ccccc24)C3=O)CC1

LUO-POS-5857a86a-2
0.461

View
N#CC1(CS(=O)(=O)N2Cc3ccc(Cl)cc3C3(C2)NC(=O)N(c2cncc4ccccc24)C3=O)CC1

MAT-POS-c2d406ed-1
0.461

View
N#CC1(CS(=O)(=O)N2Cc3ccc(Cl)cc3C3(C2)NC(=O)N(c2cncc4ccccc24)C3=O)CC1

MIK-ENA-f156d06e-1
0.461

View
C=C1C(=O)C2(CN(S(=O)(=O)CC3(C#N)CC3)Cc3ccc(Cl)cc32)C(=O)N1c1cncc2ccccc12

PET-UNK-94036022-13
0.461

View
N#CC1(CS(=O)(=O)N2Cc3ccc(Cl)cc3C3(C2)OCC(=O)N(c2cncc4ccccc24)C3=O)CC1

PET-UNK-143b31ee-6
0.458

View
N#CC1(CS(=O)(=O)N2Cc3ccc(Cl)cc3[C@]3(C2)OCC(=O)N(c2cncc4ccccc24)C3=O)CC1

PET-UNK-143b31ee-3
0.458

View
CN1C2(CN(S(=O)(=O)CC3(C#N)CC3)Cc3ccc(Cl)cc32)C(=O)N(c2cncc3ccccc23)S1(=O)=O

LUO-POS-5857a86a-1
0.458

View
CN1CC(C#N)(CS(=O)(=O)N2Cc3ccc(Cl)cc3C(C(=O)Nc3cncc4ccccc34)C2)C1

ALP-POS-07e1ed01-2
0.457

View
N#CC1(CS(=O)(=O)N2Cc3c(F)cc(Cl)cc3[C@]3(CCN(c4cncc5ccccc45)C3=O)C2)CC1

VLA-UNK-61877630-7
0.457

View
N#CC1(CS(=O)(=O)N2Cc3c(F)cc(Cl)cc3C3(CCN(c4cncc5ccccc45)C3=O)C2)CC1

VLA-UNK-e334495f-1
0.457

View
N#CC1(CS(=O)(=O)N2Cc3ccc(Cl)cc3[C@H](C(=O)Nc3cncc4ccccc34)C2)COC1

JOH-SUS-07b743f6-3
0.457

View
[2H]c1ncc2ccccc2c1NC(=O)[C@@H]1CN(S(=O)(=O)CC2(C#N)CC2)Cc2ccc(Cl)cc21

JOH-UNI-3267ef54-3
0.457

View
N#CC1(CS(=O)(=O)N2Cc3ccc(Cl)cc3C3(C2)N=C(N)N(c2cncc4ccccc24)C3=O)CC1

LUO-POS-eaf50f21-1
0.454

View
N#CC1(CS(=O)(=O)N2Cc3cc(F)c(Cl)cc3[C@]3(CCN(c4cncc5ccccc45)C3=O)C2)CC1

VLA-UNK-61877630-8
0.454

View
N#CC1(CS(=O)(=O)N2Cc3cc(F)c(Cl)cc3C3(CCN(c4cncc5ccccc45)C3=O)C2)CC1

VLA-UNK-e334495f-2
0.454

View
*c1ncc2ccccc2c1NC(=O)[C@@H]1CN(S(=O)(=O)CC2(C#N)CC2)Cc2ccc(Cl)cc21

JOH-UNI-7e3f498e-2
0.453

View
N#CC1(CS(=O)(=O)N2Cc3ccc(Cl)cc3C3(CCN(c4cncc5ccccc45)C3=O)C2)CCOCC1

ALP-POS-ecbed2ba-11
0.451

View
CN1CC(C#N)(CS(=O)(=O)N2Cc3ccc(Cl)cc3C3(CCN(c4cncc5ccccc45)C3=O)C2)C1

EDJ-MED-4138fde9-7
0.450

View
N#CC1(CS(=O)(=O)N2Cc3ccc(Cl)cc3C3(C2)NC(=S)N(c2cncc4ccccc24)C3=O)CC1

MAT-POS-c2d406ed-3
0.450

View
N#CC1(CS(=O)(=O)N2Cc3ccc(Cl)cc3[C@@H](C(=O)Nc3cncc4ccccc34)C2)CNC1

MAT-POS-777f5926-3
0.450

View
N#CC1(CS(=O)(=O)N2Cc3ccc(Cl)cc3[C@H](C(=O)Nc3cncc4ccccc34)C2)CNC1

MAT-POS-777f5926-4
0.450

View
N#CC1(CS(=O)(=O)N2Cc3ccc(Cl)cc3[C@]3(CCN(c4cncc5ccccc45)C3=O)C2C(F)(F)F)CC1

VLA-UNK-61877630-9
0.450

View
N#CC1(CS(=O)(=O)N2Cc3ccc(Cl)cc3C3(CCN(c4cncc5ccccc45)C3=O)C2C(F)(F)F)CC1

VLA-UNK-e334495f-3
0.450

View
N#CC1(CS(=O)(=O)N2Cc3ccc(Cl)cc3C(C(=O)Nc3cncc4ccccc34)C2)CNC1

ALP-POS-07e1ed01-1
0.450

View
N#CC1(CS(=O)(=O)N2Cc3ccc(Cl)cc3[C@H](C(=O)Nc3c(F)ncc4ccccc34)C2)CC1

JOH-UNI-2440d4f3-3
0.450

View
N#CC1(CS(=O)(=O)N2Cc3ccc(Cl)cc3C(C(=O)Nc3cncc4ccccc34)C2)CNC1

MAT-POS-dc2604c4-3
0.450

View
N#CC1(CS(=O)(=O)N2Cc3ccc(Cl)cc3C3(CCN(c4cncc5ccccc45)C3=O)C2)CCS(=O)(=O)CC1

ALP-POS-ecbed2ba-2
0.448

View
N#CNC1=NC2(CN(S(=O)(=O)CC3(C#N)CC3)Cc3ccc(Cl)cc32)C(=O)N1c1cncc2ccccc12

LUO-POS-b5068a05-2
0.448

View
CCN1C(=O)N(c2cncc3ccccc23)C(=O)C12CN(S(=O)(=O)CC1(C#N)CC1)Cc1ccc(Cl)cc12

EDJ-MED-cbbe2dbb-1
0.447

View
CCN1C(=O)N(c2cncc3ccccc23)C(=O)C12CN(S(=O)(=O)CC1(C#N)CC1)Cc1ccc(Cl)cc12

MIC-UNK-7b6fe9e8-1
0.447

View
N#CC1(CS(=O)(=O)N2Cc3ccc(Cl)cc3[C@H](C(=O)Nc3c(C(F)F)ncc4ccccc34)C2)CC1

JOH-UNI-2440d4f3-1
0.446

View
CN(C)c1ccc(C2CN(c3cncc4ccccc34)C(=O)C23CN(S(=O)(=O)CC2(C#N)CC2)Cc2ccc(Cl)cc23)cc1

MIC-UNK-c85ea37c-3
0.445

View
N#CC1(CS(=O)(=O)N2Cc3ccc(Cl)cc3C3(C2)C(=O)N(c2cncc4ccccc24)CC3CC2CCCCC2)CC1

MIC-UNK-c85ea37c-1
0.442

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

PET-UNK-94036022-1
0.441

View

Discussion:

Contributor: Xiaochu Ma - Tue, 15 Mar 2022 11:34:50 +0000