Molecule Details

PET-UNK-c6bcc80b-11 View Submission
CS(=O)(=O)Nc1cc2cncc(N3CCC4(CN(S(=O)(=O)CC5(C#N)CC5)Cc5ccc(Cl)cc54)C3=O)c2cc1F
Molecular Properties
SMILES:
CS(=O)(=O)Nc1cc2cncc(N3CCC4(CN(S(=O)(=O)CC5(C#N)CC5)Cc5ccc(Cl)cc54)C3=O)c2cc1F
MW: 617.1
Fraction sp3: 0.37
HBA: 7
HBD: 1
Rotatable Bonds: 6
TPSA: 140.54
cLogP: 3.52
Covalent Warhead: ✗
Covalent Fragment: ✗

Hetero_hetero

CNC(=O)CN1CC(C(=O)Nc2cncc3cc(NS(C)(=O)=O)ccc23)c2cc(Cl)ccc2C1=O

MAT-POS-b4d6b7fc-2

View
CS(=O)(=O)Nc1ccc2c(NC(=O)C3CN(S(=O)(=O)CC4(C#N)CC4)Cc4ccc(Cl)cc43)cncc2c1

EDJ-MED-be9e6f63-3

View
CS(=O)(=O)Nc1ccc2c(NC(=O)Cc3cccc(Cl)c3)cncc2c1

MAT-POS-90fd5f68-12

View
CNC(=O)CN1Cc2ccc(Cl)cc2C(C(=O)Nc2cncc3cc(NS(C)(=O)=O)ccc23)C1

MAT-POS-b4d6b7fc-1

View

CS(=O)(=O)Nc1cc2cncc(N3CCC4(CN(S(=O)(=O)CC5(C#N)CC5)Cc5ccc(Cl)cc54)C3=O)c2cc1F

PET-UNK-c6bcc80b-11
1.000

View
N#CC1(CS(=O)(=O)N2Cc3ccc(Cl)cc3C3(CCN(c4cncc5ccc(Cl)cc45)C3=O)C2)CC1

EDJ-MED-b6c6ee2b-4
0.721

View
N#CC1(CS(=O)(=O)N2Cc3ccc(Cl)cc3C3(CCN(c4cncc5ccc(F)cc45)C3=O)C2)CC1

MAT-POS-853c0ffa-13
0.719

View
CS(=O)(=O)c1ccc2c(N3CCC4(CN(S(=O)(=O)CC5(C#N)CC5)Cc5ccc(Cl)cc54)C3=O)cncc2c1

MAT-POS-853c0ffa-15
0.716

View
N#CC1(CS(=O)(=O)N2Cc3ccc(Cl)cc3C3(CCN(c4cncc5ccc(C(F)F)cc45)C3=O)C2)CC1

EDJ-MED-5cd3920d-2
0.695

View
CNC(=O)c1ccc2cncc(N3CCC4(CN(S(=O)(=O)CC5(C#N)CC5)Cc5ccc(Cl)cc54)C3=O)c2c1

MAT-POS-38eb6498-2
0.686

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

ALP-POS-ecbed2ba-4
0.684

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

EDJ-MED-8bb691af-6
0.684

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

MIK-ENA-5d9157e9-1
0.684

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

MIK-ENA-5d9157e9-2
0.684

View
COc1ccc2cncc(N3CCC4(CN(S(=O)(=O)CC5(C#N)CC5)Cc5ccc(Cl)cc54)C3=O)c2c1

EDJ-MED-b6c6ee2b-3
0.681

View
COc1ccc2cncc(N3CC[C@]4(CN(S(=O)(=O)CC5(C#N)CC5)Cc5ccc(Cl)cc54)C3=O)c2c1

MIK-ENA-60569a44-1
0.681

View
COc1ccc2cncc(N3CC[C@@]4(CN(S(=O)(=O)CC5(C#N)CC5)Cc5ccc(Cl)cc54)C3=O)c2c1

MIK-ENA-bb7b6957-1
0.681

View
CC(C)(O)c1ccc2cncc(N3CCC4(CN(S(=O)(=O)CC5(C#N)CC5)Cc5ccc(Cl)cc54)C3=O)c2c1

MAT-POS-853c0ffa-11
0.675

View
COCCOc1ccc2cncc(N3CCC4(CN(S(=O)(=O)CC5(C#N)CC5)Cc5ccc(Cl)cc54)C3=O)c2c1

MAT-POS-1a788f51-2
0.669

View
CNC(=O)CN1Cc2ccc(Cl)cc2[C@@]2(CCN(c3cncc4cc(NS(C)(=O)=O)c(F)cc34)C2=O)C1

PET-UNK-c6bcc80b-5
0.667

View
CNC(=O)CN1Cc2ccc(Cl)cc2C2(CCN(c3cncc4cc(NS(C)(=O)=O)c(F)cc34)C2=O)C1

PET-UNK-c6bcc80b-12
0.667

View
CNCCOc1ccc2cncc(N3CCC4(CN(S(=O)(=O)CC5(C#N)CC5)Cc5ccc(Cl)cc54)C3=O)c2c1

EDJ-MED-4138fde9-1
0.664

View
N#CC1(CS(=O)(=O)N2Cc3ccc(Cl)cc3C3(CCN(c4cncc5ccc(OC(F)F)cc45)C3=O)C2)CC1

EDJ-MED-5cd3920d-1
0.664

View
CN1CC(Oc2ccc3cncc(N4CCC5(CN(S(=O)(=O)CC6(C#N)CC6)Cc6ccc(Cl)cc65)C4=O)c3c2)C1

EDJ-MED-ee81482e-2
0.656

View
CC(C)(C)NCCOc1ccc2cncc(N3CCC4(CN(S(=O)(=O)CC5(C#N)CC5)Cc5ccc(Cl)cc54)C3=O)c2c1

MAT-POS-1a788f51-4
0.651

View
N#CC1(CS(=O)(=O)N2Cc3ccc(Cl)cc3C3(CCN(c4cncc5cc(F)cc(Cl)c45)C3=O)C2)CC1

MAT-POS-853c0ffa-6
0.650

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

ALP-POS-ecbed2ba-8
0.644

View
CC(C)NCCOc1ccc2cncc(N3CCC4(CN(S(=O)(=O)CC5(C#N)CC5)Cc5ccc(Cl)cc54)C3=O)c2c1

MAT-POS-1a788f51-3
0.643

View
CN(C)CCCOc1ccc2cncc(N3CCC4(CN(S(=O)(=O)CC5(C#N)CC5)Cc5ccc(Cl)cc54)C3=O)c2c1

MAT-POS-40ad851a-4
0.641

View
CN1CCC(Oc2ccc3cncc(N4CCC5(CN(S(=O)(=O)CC6(C#N)CC6)Cc6ccc(Cl)cc65)C4=O)c3c2)CC1

LUO-POS-d1147590-1
0.641

View
N#CC1(CS(=O)(=O)N2Cc3ccc(Cl)cc3C3(CCN(c4cncc5ccc(CN6CC7(COC7)C6)cc45)C3=O)C2)CC1

EDJ-MED-ee81482e-5
0.641

View
N#CC1(CS(=O)(=O)N2Cc3ccc(Cl)cc3C3(CCN(c4cncc5ccc(OC6CNC6)cc45)C3=O)C2)CC1

EDJ-MED-ee81482e-1
0.640

View
N#CC1(CS(=O)(=O)N2Cc3ccc(Cl)cc3C3(CCN(c4cncc5ccc(OCCO)cc45)C3=O)C2)CC1

MAT-POS-1a788f51-1
0.640

View
N#CC1(CS(=O)(=O)N2Cc3ccc(Cl)cc3C3(CCN(c4cncc5ccc(OCCNCC(F)(F)F)cc45)C3=O)C2)CC1

EDJ-MED-4138fde9-2
0.636

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

ALP-POS-ecbed2ba-15
0.633

View
CN(C)CCOc1ccc2cncc(N3CCC4(CN(S(=O)(=O)CC5(C#N)CC5)Cc5ccc(Cl)cc54)C3=O)c2c1

MAT-POS-38eb6498-1
0.633

View
CN(C)CCOc1ccc2cncc(N3CCC4(CN(S(=O)(=O)CC5(C#N)CC5)Cc5ccc(Cl)cc54)C3=O)c2c1

MAT-POS-853c0ffa-9
0.633

View
CN(C)CCOc1ccc2cncc(N3CC[C@@]4(CN(S(=O)(=O)CC5(C#N)CC5)Cc5ccc(Cl)cc54)C3=O)c2c1

LUO-POS-8484f2d3-1
0.633

View
CN(C)CCOc1ccc2cncc(N3CC[C@@]4(CN(S(=O)(=O)CC5(C#N)CC5)Cc5ccc(Cl)cc54)C3=O)c2c1

MIK-ENA-8063e9dc-1
0.633

View
CN(C)CCOc1ccc2cncc(N3CC[C@]4(CN(S(=O)(=O)CC5(C#N)CC5)Cc5ccc(Cl)cc54)C3=O)c2c1

LUO-POS-8484f2d3-2
0.633

View
CN(C)CCOc1ccc2cncc(N3CC[C@]4(CN(S(=O)(=O)CC5(C#N)CC5)Cc5ccc(Cl)cc54)C3=O)c2c1

MIK-ENA-7066949b-1
0.633

View
N#CC1(CS(=O)(=O)N2Cc3ccc(Cl)cc3C3(CCN(c4cncc5cccc(Cl)c45)C3=O)C2)CC1

MAT-POS-853c0ffa-5
0.630

View
N#CC1(CS(=O)(=O)N2Cc3ccc(Cl)cc3C3(CCN(c4cncc5cccc(Cl)c45)C3=O)C2)CC1

MAT-POS-1d5ab790-1
0.630

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

EDJ-MED-4138fde9-7
0.628

View
N#CC1(CS(=O)(=O)N2Cc3ccc(Cl)cc3C3(CCN(c4cncc5ccc(OCCN6CC(F)(F)C6)cc45)C3=O)C2)CC1

EDJ-MED-468565e0-5
0.628

View
N#CC1(CS(=O)(=O)N2Cc3ccc(Cl)cc3C3(CCN(c4cncc5sccc45)C3=O)C2)CC1

PET-UNK-df7eb4e6-7
0.625

View
N#CC1(CS(=O)(=O)N2Cc3ccc(Cl)cc3[C@@]3(CCN(c4cncc5sccc45)C3=O)C2)CC1

PET-UNK-df7eb4e6-3
0.625

View
CCN(CC)CCOc1ccc2cncc(N3CCC4(CN(S(=O)(=O)CC5(C#N)CC5)Cc5ccc(Cl)cc54)C3=O)c2c1

MAT-POS-40ad851a-3
0.623

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

ALP-POS-ecbed2ba-2
0.621

View
CN1CCCC1COc1ccc2cncc(N3CCC4(CN(S(=O)(=O)CC5(C#N)CC5)Cc5ccc(Cl)cc54)C3=O)c2c1

MAT-POS-40ad851a-1
0.619

View
CCN(C)CCOc1ccc2cncc(N3CCC4(CN(S(=O)(=O)CC5(C#N)CC5)Cc5ccc(Cl)cc54)C3=O)c2c1

MAT-POS-40ad851a-2
0.618

View
N#CC1(CS(=O)(=O)N2Cc3ccc(Cl)cc3C3(CCN(c4cncc5ccc(OCCN6CCCC6)cc45)C3=O)C2)CC1

EDJ-MED-468565e0-1
0.615

View
N#CC1(CS(=O)(=O)N2Cc3ccc(Cl)cc3C3(CCN(c4cncc5ccc(OCCN6CCC(F)(F)CC6)cc45)C3=O)C2)CC1

EDJ-MED-468565e0-4
0.614

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

ALP-POS-ecbed2ba-11
0.613

View
N#CC1(CS(=O)(=O)N2Cc3ccc(Cl)cc3C3(CCN(c4cncc5ccc(OCCN6CCS(=O)(=O)CC6)cc45)C3=O)C2)CC1

EDJ-MED-468565e0-3
0.612

View
N#CC1(CS(=O)(=O)N2Cc3ccc(Cl)cc3C3(CCN(c4cncc5ccc(OC6CCNCC6)cc45)C3=O)C2)CC1

EDJ-MED-ee81482e-4
0.611

View
CN(C)CC(O)COc1ccc2cncc(N3CCC4(CN(S(=O)(=O)CC5(C#N)CC5)Cc5ccc(Cl)cc54)C3=O)c2c1

EDJ-MED-ee81482e-3
0.609

View
N#CC1(CS(=O)(=O)N2Cc3ccc(Cl)cc3C3(CCN(c4cncc5ccc(OCCCN6CCCC6)cc45)C3=O)C2)CC1

MAT-POS-40ad851a-5
0.606

View
CC1(CS(=O)(=O)N2Cc3ccc(Cl)cc3C3(CCN(c4cncc5ccc(F)cc45)C3=O)C2)CC1

MAT-POS-853c0ffa-21
0.603

View
N#CC1(CS(=O)(=O)N2Cc3ccc(Cl)cc3C3(CCN(c4cncc5ccc(OCCN6CCOCC6)cc45)C3=O)C2)CC1

EDJ-MED-468565e0-2
0.593

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

PET-UNK-94036022-2
0.592

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

PET-UNK-94036022-9
0.592

View
CC1(CS(=O)(=O)N2Cc3ccc(Cl)cc3C3(CCN(c4cncc5cc(S(C)(=O)=O)ccc45)C3=O)C2)CC1

MAT-POS-853c0ffa-22
0.585

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

ALP-POS-133e7cd9-2
0.585

View
N#CC1(CS(=O)(=O)N2Cc3ccc(Cl)cc3C3(CCN(c4cncc5c4CCCC5)C3=O)C2)CC1

EDJ-MED-705e09b8-2
0.582

View
COC1(CS(=O)(=O)N2Cc3ccc(Cl)cc3C3(CCN(c4cncc5ccc(F)cc45)C3=O)C2)CC1

MAT-POS-853c0ffa-14
0.576

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

ALP-POS-ecbed2ba-3
0.575

View
CNC(=O)CN1C[C@]2(CCN(c3cncc4cc(NS(C)(=O)=O)c(F)cc34)C2=O)c2cc(Cl)ccc2C1=O

PET-UNK-c6bcc80b-6
0.571

View
CNC(=O)CN1CC2(CCN(c3cncc4cc(NS(C)(=O)=O)c(F)cc34)C2=O)c2cc(Cl)ccc2C1=O

PET-UNK-c6bcc80b-13
0.571

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

VLA-UNK-61877630-8
0.568

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

VLA-UNK-e334495f-2
0.568

View
COC1(CS(=O)(=O)N2Cc3ccc(Cl)cc3C3(CCN(c4cncc5cc(S(C)(=O)=O)ccc45)C3=O)C2)CC1

MAT-POS-853c0ffa-16
0.567

View
CC1(CS(=O)(=O)N2Cc3ccc(Cl)cc3C3(CCN(c4cncc5ccccc45)C3=O)C2)CS(=O)(=O)C1

ALP-POS-ecbed2ba-1
0.565

View
O=C1N(c2cncc3ccccc23)CCC12CN(S(=O)(=O)CC1(Cl)CC1)Cc1ccc(Cl)cc12

PET-UNK-94036022-10
0.562

View
O=C1N(c2cncc3ccccc23)CC[C@]12CN(S(=O)(=O)CC1(Cl)CC1)Cc1ccc(Cl)cc12

PET-UNK-94036022-3
0.562

View
CC1(CS(=O)(=O)N2Cc3ccc(Cl)cc3C3(CCN(c4cncc5ccc(C(C)(C)O)cc45)C3=O)C2)CC1

MAT-POS-853c0ffa-20
0.559

View
O=C1N(c2cncc3ccccc23)CCC12CN(S(=O)(=O)CC1(C(F)(F)F)CC1)Cc1ccc(Cl)cc12

EDJ-MED-5cd3920d-6
0.556

View
O=C1N(c2cncc3ccccc23)CC[C@@]12CN(S(=O)(=O)CC1(C(F)(F)F)CC1)Cc1ccc(Cl)cc12

VLA-UNK-61877630-10
0.556

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

ALP-POS-ecbed2ba-22
0.556

View
N#CCCS(=O)(=O)N1Cc2ccc(Cl)cc2C2(CCN(c3cncc4ccccc34)C2=O)C1

EDJ-MED-accc2c4d-1
0.553

View
N#CCS(=O)(=O)N1Cc2ccc(Cl)cc2C2(CCN(c3cncc4ccccc34)C2=O)C1

EDJ-MED-accc2c4d-3
0.549

View
CC1(CS(=O)(=O)N2Cc3ccc(Cl)cc3C3(CCN(c4cncc5cc(F)cc(Cl)c45)C3=O)C2)CC1

MAT-POS-853c0ffa-18
0.548

View
COC1(CS(=O)(=O)N2Cc3ccc(Cl)cc3C3(CCN(c4cncc5ccccc45)C3=O)C2)CC1

ALP-POS-ecbed2ba-6
0.544

View
O=C1N(c2cncc3ccccc23)CCC12CN(S(=O)(=O)CC1(C(F)F)CC1)Cc1ccc(Cl)cc12

EDJ-MED-5cd3920d-5
0.544

View
CC(C)(C#N)CS(=O)(=O)N1Cc2ccc(Cl)cc2C2(CCN(c3cncc4ccccc34)C2=O)C1

ALP-POS-ecbed2ba-13
0.540

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

PET-UNK-143b31ee-1
0.539

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

PET-UNK-143b31ee-4
0.539

View
CN(C)CCOc1ccc2cncc(N3CCC4(CN(S(=O)(=O)CC5(C)CC5)Cc5ccc(Cl)cc54)C3=O)c2c1

MAT-POS-853c0ffa-19
0.537

View
COC1(CS(=O)(=O)N2Cc3ccc(Cl)cc3C3(CCN(c4cncc5ccc(C(C)(C)O)cc45)C3=O)C2)CC1

MAT-POS-853c0ffa-12
0.534

View
COC1(CS(=O)(=O)N2Cc3ccc(Cl)cc3C3(CCN(c4cncc5cc(F)cc(Cl)c45)C3=O)C2)CC1

MAT-POS-853c0ffa-8
0.528

View
CC(C)CS(=O)(=O)N1Cc2ccc(Cl)cc2C2(CCN(c3cncc4ccccc34)C2=O)C1

EDJ-MED-3707c4bc-1
0.524

View
CC(C)(C)CS(=O)(=O)N1Cc2ccc(Cl)cc2C2(CCN(c3cncc4ccccc34)C2=O)C1

EDJ-MED-3707c4bc-2
0.524

View
CC1(CS(=O)(=O)N2Cc3ccc(Cl)cc3C3(CCN(c4cncc5cccc(Cl)c45)C3=O)C2)CC1

MAT-POS-853c0ffa-17
0.524

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

VLA-UNK-61877630-7
0.523

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

VLA-UNK-e334495f-1
0.523

View
O=C1N(c2cncc3ccccc23)CCC12CN(S(=O)(=O)CC1CS(=O)(=O)C1)Cc1ccc(Cl)cc12

ALP-POS-ecbed2ba-5
0.520

View
COC1(CS(=O)(=O)N2Cc3ccc(Cl)cc3C3(CCN(c4cncc5ccc(OCCN(C)C)cc45)C3=O)C2)CC1

MAT-POS-853c0ffa-10
0.518

View
N#CC1(CS(=O)(=O)CN2Cc3ccc(Cl)cc3C3(CCN(c4cncc5ccccc45)C3=O)C2)CC1

ALP-POS-c3a90b22-7
0.512

View
CS(=O)(=O)N1Cc2ccc(Cl)cc2C2(CCN(c3cncc4ccccc34)C2=O)C1

EDJ-MED-7587a9ee-3
0.508

View
CNS(=O)(=O)N1Cc2ccc(Cl)cc2C2(CCN(c3cncc4ccccc34)C2=O)C1

LUO-POS-ed2cfb03-2
0.508

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

MAT-POS-1bed62cf-1
0.508

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

LUO-POS-868e8996-9
0.508

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

LUO-POS-868e8996-10
0.508

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CS(=O)(=O)Nc1ccc2c(N3CCC4(CN(S(=O)(=O)CC5(C#N)CC5)C(=O)c5ccc(Cl)cc54)C3=O)cncc2c1

EDJ-MED-9f4ac58c-3
0.507

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Discussion:

Contributor: Peter Kenny - Sun, 09 Jan 2022 14:38:22 +0000