Molecule Details

BEN-DND-d1eb1f41-6 View Submission
CN(C)Cc1ccc(Cl)cc1CC(=O)Nc1cncc2ccccc12
3-aminopyridine-like Check Availability on Manifold
Molecular Properties
SMILES:
CN(C)Cc1ccc(Cl)cc1CC(=O)Nc1cncc2ccccc12
MW: 353.13
Fraction sp3: 0.2
HBA: 3
HBD: 1
Rotatable Bonds: 5
TPSA: 45.23
cLogP: 4.13
Covalent Warhead: ✗
Covalent Fragment: ✗

CN(Cc1ccc(Cl)cc1CC(=O)Nc1cncc2ccccc12)S(C)(=O)=O

ALP-POS-df536be7-6
0.789

View
CNCc1ccc(Cl)cc1CC(=O)Nc1cncc2ccccc12

BEN-DND-d1eb1f41-4
0.743

View
CS(=O)(=O)NCc1ccc(Cl)cc1CC(=O)Nc1cncc2ccccc12

ALP-POS-6479a3a9-2
0.718

View
CNC(=O)CNCc1ccc(Cl)cc1CC(=O)Nc1cncc2ccccc12

ALP-POS-d7944b10-2
0.700

View
CCN(C)S(=O)(=O)NCc1ccc(Cl)cc1CC(=O)Nc1cncc2ccccc12

ALP-POS-d7944b10-7
0.687

View
Cc1ccc(Cl)cc1CC(=O)Nc1cncc2ccccc12

RAL-THA-2d450e86-27
0.676

View
CN(C1CC1)S(=O)(=O)NCc1ccc(Cl)cc1CC(=O)Nc1cncc2ccccc12

ALP-POS-d7944b10-15
0.667

View
CN(Cc1ccc(Cl)cc1CC(=O)Nc1cncc2ccccc12)S(=O)(=O)CC1(C#N)CC1

ALP-POS-bb8a3193-6
0.659

View
CN(CCO)S(=O)(=O)NCc1ccc(Cl)cc1CC(=O)Nc1cncc2ccccc12

ALP-POS-d7944b10-6
0.655

View
COc1ccc(Cl)cc1CC(=O)Nc1cncc2ccccc12

MAT-POS-bbbbc21a-1
0.654

View
COc1ccc(Cl)cc1CC(=O)Nc1cncc2ccccc12

RAL-THA-2d450e86-29
0.654

View
COc1ccc(Cl)cc1CC(=O)Nc1cncc2ccccc12

MAT-POS-3b92565d-1
0.654

View
O=C(Cc1cc(Cl)ccc1F)Nc1cncc2ccccc12

RAL-THA-2d450e86-25
0.653

View
O=C(Cc1cc(Cl)ccc1F)Nc1cncc2ccccc12

PET-UNK-dd44aeb6-1
0.653

View
O=C(Cc1cc(Cl)ccc1Cl)Nc1cncc2ccccc12

PET-UNK-dd44aeb6-2
0.653

View
O=C(Cc1cc(Cl)ccc1Cl)Nc1cncc2ccccc12

RAL-THA-2d450e86-24
0.653

View
O=C(Cc1cc(Cl)ccc1CNCC(=O)NC1CC1)Nc1cncc2ccccc12

ALP-POS-d7944b10-8
0.644

View
CS(=O)(=O)c1ccc(NCc2ccc(Cl)cc2CC(=O)Nc2cncc3ccccc23)cc1

MIC-UNK-06e5f114-1
0.640

View
O=C(Cc1cc(Cl)ccc1CNS(=O)(=O)C1COC1)Nc1cncc2ccccc12

ALP-POS-d7944b10-17
0.640

View
N#CCNC(=O)CNCc1ccc(Cl)cc1CC(=O)Nc1cncc2ccccc12

ALP-POS-d7944b10-10
0.636

View
N#Cc1ccc(Cl)cc1CC(=O)Nc1cncc2ccccc12

RAL-THA-2d450e86-28
0.633

View
N#Cc1ccc(Cl)cc1CC(=O)Nc1cncc2ccccc12

PET-UNK-dd44aeb6-3
0.633

View
CN(c1ccc(Cl)cc1CC(=O)Nc1cncc2ccccc12)S(C)(=O)=O

MIC-UNK-df9dcda8-2
0.627

View
COC1(CS(=O)(=O)NCc2ccc(Cl)cc2CC(=O)Nc2cncc3ccccc23)CC1

ALP-POS-d7944b10-5
0.622

View
O=C(Cc1cc(Cl)ccc1CNS(=O)(=O)N1CCC1)Nc1cncc2ccccc12

ALP-POS-d7944b10-12
0.621

View
NC(=O)Nc1ccc(Cl)cc1CC(=O)Nc1cncc2ccccc12

MIC-UNK-df9dcda8-3
0.620

View
COC(=O)Nc1ccc(Cl)cc1CC(=O)Nc1cncc2ccccc12

MIC-UNK-df9dcda8-4
0.617

View
O=C(Cc1cc(Cl)ccc1CNS(=O)(=O)NC1CCC1)Nc1cncc2ccccc12

ALP-POS-d7944b10-14
0.611

View
CS(=O)(=O)Nc1ccc(Cl)cc1CC(=O)Nc1cncc2ccccc12

MIC-UNK-df9dcda8-1
0.610

View
Cn1ncc(S(=O)(=O)NCc2ccc(Cl)cc2CC(=O)Nc2cncc3ccccc23)n1

ALP-POS-d7944b10-18
0.609

View
CS(=O)(=O)c1cccc(NCc2ccc(Cl)cc2CC(=O)Nc2cncc3ccccc23)c1

MIC-UNK-06e5f114-2
0.604

View
CS(=O)(=O)N1CCC(NCc2ccc(Cl)cc2CC(=O)Nc2cncc3ccccc23)C1

MIC-UNK-06e5f114-4
0.602

View
CC(C)(C#N)CS(=O)(=O)NCc1ccc(Cl)cc1CC(=O)Nc1cncc2ccccc12

ALP-POS-d7944b10-13
0.598

View
CS(=O)(=O)NCc1cc(Cl)c(Cl)cc1CC(=O)Nc1cncc2ccccc12

ALP-POS-df536be7-5
0.598

View
O=C(Cc1ccccc1Cl)Nc1cncc2ccccc12

RAL-THA-2d450e86-36
0.595

View
O=C(Cc1cncc(Cl)c1)Nc1cncc2ccccc12

RAL-THA-2d450e86-30
0.587

View
N#CC1CN(S(=O)(=O)NCc2ccc(Cl)cc2CC(=O)Nc2cncc3ccccc23)C1

ALP-POS-d054b76b-5
0.585

View
CNC(=O)CNC(=O)c1ccc(Cl)cc1CC(=O)Nc1cncc2ccccc12

ALP-POS-d7944b10-1
0.581

View
CNC(=O)CNC(=O)c1ccc(Cl)cc1CC(=O)Nc1cncc2ccccc12

ALP-POS-6479a3a9-3
0.581

View
N#CC1(CS(=O)(=O)NCc2ccc(Cl)cc2CC(=O)Nc2cncc3ccccc23)CC1

ALP-POS-6479a3a9-1
0.581

View
N#CC1(CS(=O)(=O)NCc2ccc(Cl)cc2CC(=O)Nc2cncc3ccccc23)CC1

ALP-POS-d7944b10-3
0.581

View
CC1(CS(=O)(=O)NCc2ccc(Cl)cc2CC(=O)Nc2cncc3ccccc23)CS(=O)(=O)C1

ALP-POS-d7944b10-4
0.579

View
CS(=O)(=O)N1CCCC(NCc2ccc(Cl)cc2CC(=O)Nc2cncc3ccccc23)C1

MIC-UNK-06e5f114-3
0.577

View
O=C(Cc1ccc(Cl)cc1)Nc1cncc2ccccc12

RAL-THA-2d450e86-2
0.573

View
O=C(Cc1ccc(Cl)cn1)Nc1cncc2ccccc12

RAL-THA-2d450e86-33
0.571

View
O=C(Cc1cccc(Cl)c1)Nc1cncc2ccccc12

ADA-UCB-6c2cb422-1
0.571

View
O=C(Cc1cc(Cl)cc(Cl)c1)Nc1cncc2ccccc12

MAT-POS-fce787c2-2
0.566

View
COc1ccccc1CC(=O)Nc1cncc2ccccc12

RAL-THA-2d450e86-39
0.564

View
COCCNC(=O)c1ccc(Cl)cc1CC(=O)Nc1cncc2ccccc12

ALP-POS-d7944b10-16
0.562

View
O=C(Cc1cc(F)ccc1F)Nc1cncc2ccccc12

RAL-THA-2d450e86-26
0.557

View
N#CC1(CS(=O)(=O)NCc2ccc(Cl)cc2CC(=O)Nc2cncc3ccccc23)CCOCC1

ALP-POS-d7944b10-9
0.556

View
O=C(Cc1ccccc1O)Nc1cncc2ccccc12

MAK-UNK-919546f0-4
0.554

View
O=C(Cc1ccccc1F)Nc1cncc2ccccc12

RAL-THA-2d450e86-37
0.553

View
Cc1ccccc1CC(=O)Nc1cncc2ccccc12

RAL-THA-2d450e86-38
0.553

View
O=C(Cc1cc(Cl)co1)Nc1cncc2ccccc12

NAU-LAT-2fed8305-9
0.551

View
Cc1c(Cl)cccc1CC(=O)Nc1cncc2ccccc12

MAT-POS-afd4d4fd-1
0.550

View
Cc1c(Cl)cccc1CC(=O)Nc1cncc2ccccc12

RAL-THA-2d450e86-20
0.550

View
COc1c(Cl)cccc1CC(=O)Nc1cncc2ccccc12

RAL-THA-2d450e86-22
0.549

View
O=C(Cc1ccncc1Cl)Nc1cncc2ccccc12

RAL-THA-2d450e86-34
0.544

View
O=C(Cc1cccc(Cl)c1Cl)Nc1cncc2ccccc12

MAT-POS-afd4d4fd-3
0.544

View
CS(=O)(=O)c1ccc(CNc2ccc(Cl)cc2CC(=O)Nc2cncc3ccccc23)cc1

MIC-UNK-37660950-2
0.543

View
COc1c(CC(=O)Nc2cncc3ccccc23)cc(Cl)cc1CC1CC(=O)N1

EDJ-MED-50011917-3
0.543

View
O=C(Cc1ccc(F)c(Cl)c1)Nc1cncc2ccccc12

RAL-THA-2d450e86-6
0.543

View
Cc1cc(Cl)cc(CC(=O)Nc2cncc3ccccc23)c1

RAL-THA-2d450e86-15
0.543

View
O=C(Cc1cc(Cl)ccn1)Nc1cncc2ccccc12

PET-UNK-3c72d439-1
0.543

View
COc1cc(Cl)cc(CC(=O)Nc2cncc3ccccc23)c1

ALP-POS-3b848b35-1
0.542

View
COc1cc(Cl)cc(CC(=O)Nc2cncc3ccccc23)c1

MAT-POS-3b92565d-2
0.542

View
COc1cc(Cl)cc(CC(=O)Nc2cncc3ccccc23)c1

RAL-THA-2d450e86-18
0.542

View
O=C(Cc1cc(Cl)cs1)Nc1cncc2ccccc12

NAU-LAT-2fed8305-5
0.537

View
CCc1cc(Cl)cc(CC(=O)Nc2cncc3ccccc23)c1

PET-UNK-bb7ffe78-1
0.537

View
CS(=O)(=O)N1CCC(CNc2ccc(Cl)cc2CC(=O)Nc2cncc3ccccc23)C1

MIC-UNK-37660950-4
0.536

View
N#CC1(CS(=O)(=O)NCc2ccc(Cl)cc2CC(=O)Nc2cncc3ccccc23)CCS(=O)(=O)CC1

ALP-POS-d7944b10-11
0.535

View
O=C(Cc1ccc(Cl)c(Cl)c1)Nc1cncc2ccccc12

MAT-POS-23a8a11a-1
0.532

View
O=C(Cc1cccc(Cl)c1F)Nc1cncc2ccccc12

RAL-THA-2d450e86-19
0.531

View
CS(=O)(=O)c1cccc(CN(c2ccc(Cl)cc2CC(=O)Nc2cncc3ccccc23)S(C)(=O)=O)c1

MIC-UNK-e8d6fb58-4
0.531

View
O=C(Cc1cc(Cl)cc2cc[nH]c12)Nc1cncc2ccccc12

NAU-LAT-30527ac5-1
0.529

View
COC(=O)NCc1cc(Cl)cc(CC(=O)Nc2cncc3ccccc23)c1

RAL-THA-1d44ff04-6
0.529

View
CS(=O)(=O)c1cccc(S(=O)(=O)Nc2ccc(Cl)cc2CC(=O)Nc2cncc3ccccc23)c1

MIC-UNK-e7433122-1
0.526

View
N#Cc1ccccc1CC(=O)Nc1cncc2ccccc12

RAL-THA-2d450e86-40
0.525

View
O=C(Cc1cc(Cl)c(F)c(Cl)c1)Nc1cncc2ccccc12

VLA-UNK-b9c208fe-2
0.525

View
O=C(Cc1cccc(Cl)n1)Nc1cncc2ccccc12

MAT-POS-afd4d4fd-2
0.525

View
O=C(Cc1cc(F)cc(Cl)c1)Nc1cncc2ccccc12

RAL-THA-2d450e86-14
0.524

View
O=C(Cc1ccc(Cl)c(F)c1)Nc1cncc2ccccc12

RAL-THA-2d450e86-9
0.524

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Cc1ccc(CC(=O)Nc2cncc3ccccc23)cc1Cl

RAL-THA-2d450e86-8
0.524

View
CC(=O)NCc1cc(Cl)cc(CC(=O)Nc2cncc3ccccc23)c1

RAL-THA-1d44ff04-3
0.523

View
CS(=O)(=O)c1cccc(CNc2ccc(Cl)cc2CC(=O)Nc2cncc3ccccc23)c1

MIC-UNK-37660950-1
0.521

View
CS(=O)(=O)N1CCCC(CNc2ccc(Cl)cc2CC(=O)Nc2cncc3ccccc23)C1

MIC-UNK-37660950-3
0.520

View
O=C(Cc1ccccc1)Nc1cncc2ccccc12

RAL-THA-2d450e86-1
0.520

View
Cc1ccc(CC(=O)Nc2cncc3ccccc23)cc1

RAL-THA-2d450e86-3
0.519

View
COc1ccc(CC(=O)Nc2cncc3ccccc23)cc1

RAL-THA-2d450e86-4
0.519

View
O=C(Cc1cccc(F)c1F)Nc1cncc2ccccc12

RAL-THA-2d450e86-23
0.519

View
O=C(Cc1cccc(Cl)c1CO)Nc1cncc2ccccc12

MAK-UNK-c749d764-32
0.518

View
O=C(Cc1cc(F)c(F)c(Cl)c1)Nc1cncc2ccccc12

VLA-UNK-9a7dc93f-1
0.518

View
CCCc1cc(Cl)cc(CC(=O)Nc2cncc3ccccc23)c1

PET-UNK-bb7ffe78-3
0.518

View
O=C(Cc1cc(Cl)cc(C(F)F)c1)Nc1cncc2ccccc12

MIC-UNK-16ccb665-3
0.518

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CCOc1c(Cl)cccc1CC(=O)Nc1cncc2ccccc12

MAT-POS-fce787c2-1
0.518

View
O=C(Cc1cc(Cl)cc2c1OCC2)Nc1cncc2ccccc12

MAT-POS-bbbbc21a-3
0.517

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O=C(Cc1ccc(Cl)s1)Nc1cncc2ccccc12

NAU-LAT-2fed8305-6
0.512

View
N#Cc1c(Cl)cccc1CC(=O)Nc1cncc2ccccc12

RAL-THA-2d450e86-21
0.512

View
CC(C(N)=O)c1cc(Cl)cc(CC(=O)Nc2cncc3ccccc23)c1

MAT-POS-281d2ee9-1
0.511

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Discussion:

Contributor: Benjamin Perry, DNDi - Thu, 08 Apr 2021 16:46:54 +0000