Molecule Details

MAT-POS-37ffad05-1 View Submission
CNC(=O)CN1CC(C(=O)Nc2cncc3ccc(N(C)S(C)(=O)=O)cc23)c2cc(Cl)ccc2C1=O
Molecular Properties
SMILES:
CNC(=O)CN1CC(C(=O)Nc2cncc3ccc(N(C)S(C)(=O)=O)cc23)c2cc(Cl)ccc2C1=O
MW: 529.12
Fraction sp3: 0.25
HBA: 6
HBD: 2
Rotatable Bonds: 6
TPSA: 128.78
cLogP: 2.21
Covalent Warhead: ✗
Covalent Fragment: ✗

Hetero_hetero

CNC(=O)CN1CC(C(=O)Nc2cncc3ccc(NS(C)(=O)=O)cc23)c2cc(Cl)ccc2C1=O

MAT-POS-2e8b2191-11

View

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

MAT-POS-b4d6b7fc-4
0.788

View
CNC(=O)CN1CC(C(=O)Nc2cncc3ccc(S(C)(=O)=O)cc23)c2cc(Cl)ccc2C1=O

EDJ-MED-ce467fd5-1
0.755

View
CNC(=O)CN1CC(C(=O)Nc2cncc3ccc(S(C)(=O)=O)cc23)c2cc(Cl)ccc2C1=O

EDJ-MED-827e7cb4-3
0.755

View
CN1C[C@@H](C(=O)Nc2cncc3ccc(N(C)S(C)(=O)=O)cc23)c2cc(Cl)ccc2C1=O

PET-UNK-e9bc7c59-4
0.728

View
CNC(=O)CN1CC(C(=O)Nc2cncc3ccc(F)cc23)c2cc(Cl)ccc2C1=O

MAT-POS-e119ab4f-2
0.725

View
CNC(=O)CN1C[C@H](C(=O)Nc2cncc3ccc(F)cc23)c2cc(Cl)ccc2C1=O

MAT-POS-c7726e07-3
0.725

View
CNC(=O)CN1C[C@@H](C(=O)Nc2cncc3ccc(F)cc23)c2cc(Cl)ccc2C1=O

MAT-POS-c7726e07-4
0.725

View
CNC(=O)CN1CC(C(=O)Nc2cncc3ccc(NS(C)(=O)=O)cc23)c2cc(Cl)ccc2C1=O

MAT-POS-2e8b2191-11
0.720

View
CNC(=O)CN1CC(C(=O)Nc2cncc3ccc(C(C)(C)O)cc23)c2cc(Cl)ccc2C1=O

MAT-POS-97ec4bd1-4
0.698

View
CNC(=O)CN1C[C@@H](C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc2C1=O

MAT-POS-a54ce14d-2
0.680

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

EDJ-MED-015fb6b4-2
0.680

View
CNC(=O)CN1C[C@H](C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc2C1=O

MAT-POS-a54ce14d-3
0.680

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

MAT-POS-acfe5bae-2
0.680

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

EDJ-MED-0186a59b-6
0.663

View
CNC(=O)CN1C[C@@H](C(=O)Nc2cncc3cc(Cl)ccc23)c2cc(Cl)ccc2C1=O

LUO-POS-edefcc0e-1
0.663

View
CNC(=O)CN1C[C@H](C(=O)Nc2cncc3cc(Cl)ccc23)c2cc(Cl)ccc2C1=O

LUO-POS-74179f4f-1
0.663

View
CNC(=O)CN1CC(C(=O)Nc2cncc3cc(NS(C)(=O)=O)c(F)cc23)c2cc(Cl)ccc2C1=O

PET-UNK-c6bcc80b-10
0.661

View
CNC(=O)CN1C[C@@H](C(=O)Nc2cncc3cc(NS(C)(=O)=O)c(F)cc23)c2cc(Cl)ccc2C1=O

PET-UNK-c6bcc80b-3
0.661

View
CNC(=O)CN1CC(C(=O)Nc2cncc3cc(F)c(NS(C)(=O)=O)cc23)c2cc(Cl)ccc2C1=O

JOH-UNI-d2a12aa9-2
0.661

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

EDJ-MED-0186a59b-7
0.661

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

MAT-POS-2e8b2191-12
0.661

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

MAT-POS-b4d6b7fc-2
0.652

View
CNC(=O)CN1CC(C(=O)Nc2cncc3cc(OC)c(NS(C)(=O)=O)cc23)c2cc(Cl)ccc2C1=O

JOH-UNI-d2a12aa9-4
0.649

View
CNC(=O)CN1CC(C(=O)Nc2cncc3cc(S(C)(=O)=O)cc(C)c23)c2cc(Cl)ccc2C1=O

MAT-POS-13080fc6-4
0.649

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

MAT-POS-e119ab4f-1
0.633

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

EDJ-MED-0186a59b-5
0.633

View
CNC(=O)CN1C[C@H](C(=O)Nc2cncc3cc(F)ccc23)c2cc(Cl)ccc2C1=O

MAT-POS-c7726e07-1
0.633

View
CNC(=O)CN1C[C@@H](C(=O)Nc2cncc3cc(F)ccc23)c2cc(Cl)ccc2C1=O

MAT-POS-c7726e07-2
0.633

View
CNC(=O)CN1CC(C(=O)Nc2cncc3ccc(NS(C)(=O)=O)c(C)c23)c2cc(Cl)ccc2C1=O

MAT-POS-13080fc6-2
0.625

View
CNC(=O)CN1CC(C(=O)Nc2cncc3cc(F)cc(Cl)c23)c2cc(Cl)ccc2C1=O

EDJ-MED-75baa495-3
0.624

View
CC(C)(C)NC(=O)CN1CC(C(=O)Nc2cncc3ccc(NS(C)(=O)=O)cc23)c2cc(Cl)ccc2C1=O

EDJ-MED-c4e42105-2
0.612

View
CNC(=O)CN1CC(C(=O)Nc2cncc3ccc(NS(C)(=O)=O)c(F)c23)c2cc(Cl)ccc2C1=O

JOH-UNI-d2a12aa9-1
0.612

View
CN(c1ccc2cncc(NC(=O)[C@@H]3CNC(=O)c4ccc(Cl)cc43)c2c1)S(C)(=O)=O

PET-UNK-e9bc7c59-1
0.609

View
CNC(=O)CN1CC(C(=O)Nc2cncc3cccc(C)c23)c2cc(Cl)ccc2C1=O

MAT-POS-e119ab4f-3
0.604

View
CNC(=O)CN1CC(C(=O)Nc2cncc3ccc(NS(C)(=O)=O)c(OC)c23)c2cc(Cl)ccc2C1=O

JOH-UNI-d2a12aa9-3
0.602

View
CNC(=O)CN1CC(C(=O)Nc2cncc3cccc(Br)c23)c2cc(Cl)ccc2C1=O

MIC-UNK-51049f1a-2
0.595

View
CNC(=O)CN1C[C@@H](C(=O)Nc2cncc3cccc(Cl)c23)c2cc(Cl)ccc2C1=O

MIK-ENA-5d9157e9-3
0.595

View
CNC(=O)CN1CC(C(=O)Nc2cncc3cccc(Cl)c23)c2cc(Cl)ccc2C1=O

EDJ-MED-0186a59b-8
0.595

View
CNC(=O)CN1C[C@H](C(=O)Nc2cncc3cccc(Cl)c23)c2cc(Cl)ccc2C1=O

MIK-ENA-5d9157e9-4
0.595

View
CS(=O)(=O)Nc1ccc2cncc(NC(=O)C3CN(CC(=O)NC4COC4)C(=O)c4ccc(Cl)cc43)c2c1

EDJ-MED-c4e42105-1
0.592

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

RAL-THA-5e0a6f1a-1
0.591

View
CNC(=O)CN1CC(C(=O)Nc2cncc3cccc(C(F)F)c23)c2cc(Cl)ccc2C1=O

MIC-UNK-51049f1a-1
0.588

View
CN1C[C@@H](C(=O)Nc2cncc3ccc(N(C)C)cc23)c2cc(Cl)ccc2C1=O

PET-UNK-fe31e24a-6
0.583

View
CCNC(=O)CN1C[C@@H](C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc2C1=O

LUO-POS-868e8996-4
0.580

View
CCNC(=O)CN1C[C@H](C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc2C1=O

LUO-POS-868e8996-3
0.580

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

RAL-THA-a9c31980-1
0.580

View
CC(C)(C)NC(=O)CN1CC(C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc2C1=O

RAL-THA-a9c31980-4
0.580

View
CC(C)(C)NC(=O)CN1CC(C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc2C1=O

EDJ-MED-c99b2211-2
0.580

View
NC(=O)CN1C[C@@H](C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc2C1=O

PET-UNK-f860268d-2
0.579

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

PET-UNK-f860268d-5
0.579

View
CC(C)NC(=O)CN1C[C@@H](C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc2C1=O

JOH-UNI-6b98e24c-1
0.575

View
CC(C)NC(=O)CN1CC(C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc2C1=O

EDJ-MED-43f8f7d6-3
0.575

View
CC(C)NC(=O)CN1CC(C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc2C1=O

RAL-THA-a9c31980-3
0.575

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

RAL-THA-a9c31980-5
0.570

View
CNC(=O)CN1CC(C(=O)Nc2cnccc2C(F)(F)F)c2cc(Cl)ccc2C1=O

EDJ-MED-343bb62d-1
0.568

View
CC1(NC(=O)CN2CC(C(=O)Nc3cncc4ccccc34)c3cc(Cl)ccc3C2=O)CC1

EDJ-MED-c99b2211-1
0.565

View
CC(C)(C)NC(=O)CN1CC(C(=O)Nc2cncc3cc(S(C)(=O)=O)ccc23)c2cc(Cl)ccc2C1=O

EDJ-MED-e69ed63d-12
0.564

View
CC(C)(C)NC(=O)CN1CC(C(=O)Nc2cncc3cc(S(C)(=O)=O)ccc23)c2cc(Cl)ccc2C1=O

EDJ-MED-c99b2211-4
0.564

View
CC(C)(C)NC(=O)CN1CC(C(=O)Nc2cncc3cc(S(C)(=O)=O)ccc23)c2cc(Cl)ccc2C1=O

EDJ-MED-d165ed91-4
0.564

View
COC(=O)CN1C[C@@H](C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc2C1=O

PET-UNK-c7ac4d9e-1
0.562

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

PET-UNK-c7ac4d9e-2
0.562

View
O=C(CN1CC(C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc2C1=O)NC1CC1

EDJ-MED-43f8f7d6-4
0.561

View
CNC(=O)CN1CC(C(=O)Nc2cncc3ccc(S(C)(=O)=O)cc23)c2cc(Cl)c(F)cc2C1=O

EDJ-MED-ce467fd5-2
0.560

View
CCNC(=O)CN1CC(C(=O)Nc2cncc3cc(S(C)(=O)=O)ccc23)c2cc(Cl)ccc2C1=O

EDJ-MED-e69ed63d-8
0.559

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

EDJ-MED-eb111c00-4
0.559

View
CS(=O)(=O)c1ccc2c(NC(=O)C3CN(CC(=O)NCC4CC4)C(=O)c4ccc(Cl)cc43)cncc2c1

EDJ-MED-e69ed63d-16
0.558

View
CN(c1ccc2cncc(NC(=O)[C@@H]3CS(=O)(=O)Cc4ccc(Cl)cc43)c2c1)S(C)(=O)=O

PET-UNK-329a9ce9-2
0.558

View
O=C(CN1CC(C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc2C1=O)NCC1CC1

RAL-THA-a9c31980-6
0.557

View
CC(C)NC(=O)CN1CC(C(=O)Nc2cncc3cc(S(C)(=O)=O)ccc23)c2cc(Cl)ccc2C1=O

EDJ-MED-e69ed63d-2
0.555

View
CS(=O)(=O)CCN1CC(C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc2C1=O

ALP-POS-b3e0acc5-1
0.553

View
CN(c1ccc2cncc(NC(=O)[C@@H]3CCS(=O)(=O)c4ccc(Cl)cc43)c2c1)S(C)(=O)=O

PET-UNK-09a29654-1
0.553

View
O=C(CN1CC(C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc2C1=O)NC1CCC1

RAL-THA-a9c31980-2
0.552

View
CS(=O)(=O)c1ccc2c(NC(=O)C3CN(CC(=O)NC4CC4)C(=O)c4ccc(Cl)cc43)cncc2c1

EDJ-MED-e69ed63d-4
0.550

View
CNC(=O)CN1CC(C(=O)Nc2cncc3c2CCCC3)c2cc(Cl)ccc2C1=O

ALP-POS-4483ae88-3
0.548

View
O=C(CN1CC(C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc2C1=O)NCC(F)(F)F

RAL-THA-a9c31980-8
0.547

View
O=C(CN1CC(C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc2C1=O)NC1COC1

EDJ-MED-43f8f7d6-6
0.547

View
CCCNC(=O)CN1CC(C(=O)Nc2cncc3cc(S(C)(=O)=O)ccc23)c2cc(Cl)ccc2C1=O

EDJ-MED-e69ed63d-14
0.545

View
CC1(NC(=O)CN2CC(C(=O)Nc3cncc4cc(S(C)(=O)=O)ccc34)c3cc(Cl)ccc3C2=O)CC1

EDJ-MED-c99b2211-3
0.545

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

EDG-MED-e300b289-2
0.543

View
O=C(CN1CC(C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc2C1=O)NCC1CCC1

RAL-THA-a9c31980-9
0.542

View
CS(=O)(=O)c1ccc2c(NC(=O)C3CN(CC(=O)NC4COC4)C(=O)c4ccc(Cl)cc43)cncc2c1

EDJ-MED-d165ed91-3
0.541

View
CS(=O)(=O)c1ccc2c(NC(=O)C3CN(CC(=O)NC4COC4)C(=O)c4ccc(Cl)cc43)cncc2c1

EDJ-MED-e69ed63d-5
0.541

View
CS(=O)(=O)c1ccc2c(NC(=O)C3CN(CC(=O)NC4CCC4)C(=O)c4ccc(Cl)cc43)cncc2c1

EDJ-MED-e69ed63d-10
0.541

View
O=C(CN1CC(C(=O)Nc2cncc3cc(Cl)ccc23)c2cc(Cl)ccc2C1=O)NCCO

EDG-MED-e300b289-1
0.539

View
O=C(CN1CC(C(=O)Nc2cncc3cc(Cl)ccc23)c2cc(Cl)ccc2C1=O)NCC1COC1

EDG-MED-e300b289-3
0.538

View
CS(=O)(=O)c1ccc2c(NC(=O)C3CN(CC(=O)NCC(F)(F)F)C(=O)c4ccc(Cl)cc43)cncc2c1

EDJ-MED-e69ed63d-18
0.537

View
CCNC(=O)CN1CC(C(=O)Nc2cncc3cc(F)ccc23)c2cc(Cl)ccc2C1=O

EDJ-MED-e69ed63d-7
0.534

View
CC(C)(C)NC(=O)CN1CC(C(=O)Nc2cncc3cc(F)ccc23)c2cc(Cl)ccc2C1=O

EDJ-MED-e69ed63d-11
0.534

View
CC(C)NC(=O)CN1CC(C(=O)Nc2cncc3cc(F)ccc23)c2cc(Cl)ccc2C1=O

EDJ-MED-e69ed63d-1
0.529

View
CC(C)(C)NC(=O)CN1CC(C(=O)Nc2cncc3cc(F)cc(Cl)c23)c2cc(Cl)ccc2C1=O

EDJ-MED-75baa495-2
0.525

View
O=C(Nc1cncc2ccccc12)C1CN(CC(F)F)C(=O)c2ccc(Cl)cc21

MIC-UNK-482af05e-4
0.522

View
CNC(=O)CN1CC(C(=O)Nc2cncc3ccc(S(C)(=O)=O)cc23)c2cc(F)cc(F)c2C1=O

EDJ-MED-ce467fd5-4
0.521

View
CCCNC(=O)CN1CC(C(=O)Nc2cncc3cc(F)ccc23)c2cc(Cl)ccc2C1=O

EDJ-MED-e69ed63d-13
0.521

View
O=C(CN1CC(C(=O)Nc2cncc3cc(F)ccc23)c2cc(Cl)ccc2C1=O)NCC1CC1

EDJ-MED-e69ed63d-15
0.521

View
N#CCN1C[C@@H](C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc2C1=O

PET-UNK-4d432d33-2
0.518

View
O=C(Nc1cncc2ccccc12)C1CN(CC2CC2)C(=O)c2ccc(Cl)cc21

EDJ-MED-eb111c00-3
0.518

View
N#CCN1CC(C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc2C1=O

PET-UNK-4d432d33-6
0.518

View
O=C(Nc1cncc2ccccc12)C1CN(CCC(F)F)C(=O)c2ccc(Cl)cc21

MIC-UNK-482af05e-3
0.518

View
CNS(=O)(=O)N1CC(C(=O)Nc2cncc3ccc(S(C)(=O)=O)cc23)c2cc(Cl)ccc2C1=O

EDJ-MED-827e7cb4-2
0.517

View
CNC(=O)CN1C[C@@H](C(=O)Nc2c(C(F)F)ncc3ccccc23)c2cc(Cl)ccc2C1=O

JOH-UNI-6b98e24c-3
0.517

View

Discussion:

Contributor: Matt Robinson, PostEra - Thu, 09 Sep 2021 13:14:16 +0000