Molecule Details

N#CCNC(=O)CNCc1ccc(Cl)cc1CC(=O)Nc1cncc2ccccc12
Check Availability on Manifold
Molecular Properties
SMILES:
N#CCNC(=O)CNCc1ccc(Cl)cc1CC(=O)Nc1cncc2ccccc12
MW: 421.13
Fraction sp3: 0.18
HBA: 5
HBD: 3
Rotatable Bonds: 8
TPSA: 106.91
cLogP: 2.8
Covalent Warhead:
Covalent Fragment:

cyanohydrin

N-C-Hal or cyano methyl

cyanamide

Long aliphatic chain

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

ALP-POS-d7944b10-2
0.786

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

ALP-POS-d7944b10-8
0.707

View
CNCc1ccc(Cl)cc1CC(=O)Nc1cncc2ccccc12

BEN-DND-d1eb1f41-4
0.702

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

ALP-POS-6479a3a9-2
0.644

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

BEN-DND-d1eb1f41-6
0.636

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

ALP-POS-d7944b10-3
0.626

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

ALP-POS-6479a3a9-1
0.626

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

ALP-POS-d7944b10-13
0.610

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

ALP-POS-d7944b10-7
0.604

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

ALP-POS-d7944b10-18
0.604

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

ALP-POS-d7944b10-9
0.600

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

ALP-POS-d054b76b-5
0.598

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

MIC-UNK-06e5f114-1
0.598

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

ALP-POS-d7944b10-12
0.598

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

ALP-POS-df536be7-6
0.596

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

ALP-POS-d7944b10-5
0.584

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

MIC-UNK-06e5f114-4
0.583

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

ALP-POS-d7944b10-17
0.582

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

ALP-POS-d7944b10-6
0.580

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

ALP-POS-d7944b10-11
0.579

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

ALP-POS-d7944b10-15
0.574

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

PET-UNK-dd44aeb6-3
0.571

View
COc1ccc(Cl)cc1CC(=O)Nc1cncc2ccccc12

MAT-POS-bbbbc21a-1
0.571

View
COc1ccc(Cl)cc1CC(=O)Nc1cncc2ccccc12

RAL-THA-2d450e86-29
0.571

View
COc1ccc(Cl)cc1CC(=O)Nc1cncc2ccccc12

MAT-POS-3b92565d-1
0.571

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

ALP-POS-bb8a3193-6
0.571

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

RAL-THA-2d450e86-28
0.571

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

MIC-UNK-06e5f114-2
0.569

View
Cc1ccc(Cl)cc1CC(=O)Nc1cncc2ccccc12

RAL-THA-2d450e86-27
0.568

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

MIC-UNK-06e5f114-3
0.561

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

ALP-POS-d7944b10-14
0.559

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

PET-UNK-dd44aeb6-1
0.551

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

RAL-THA-2d450e86-24
0.551

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

RAL-THA-2d450e86-25
0.551

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

PET-UNK-dd44aeb6-2
0.551

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

ALP-POS-d7944b10-4
0.547

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

ALP-POS-d7944b10-16
0.545

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

MIC-UNK-df9dcda8-3
0.543

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

MIC-UNK-df9dcda8-4
0.543

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

ALP-POS-d7944b10-1
0.531

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

ALP-POS-6479a3a9-3
0.531

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

MIC-UNK-df9dcda8-1
0.521

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

RAL-THA-1d44ff04-6
0.515

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

RAL-THA-2d450e86-30
0.511

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

MIC-UNK-df9dcda8-2
0.505

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

ADA-UCB-6c2cb422-1
0.500

View
O=C(Cc1ccccc1Cl)Nc1cncc2ccccc12

RAL-THA-2d450e86-36
0.500

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

RAL-THA-2d450e86-21
0.500

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

ALP-POS-df536be7-5
0.495

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

RAL-THA-1d44ff04-3
0.495

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

RAL-THA-2d450e86-18
0.495

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

ALP-POS-3b848b35-1
0.495

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

MAT-POS-3b92565d-2
0.495

View
N#Cc1ccccc1CC(=O)Nc1cncc2ccccc12

RAL-THA-2d450e86-40
0.495

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

MAT-POS-fce787c2-2
0.494

View
N#CC1(CS(=O)(=O)NCc2cc(Cl)c(Cl)cc2CC(=O)Nc2cncc3ccccc23)CC1

ALP-POS-bb8a3193-7
0.491

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

PET-UNK-1e7f2e90-1
0.490

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

RAL-THA-2d450e86-17
0.490

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

MAT-POS-cc05818f-1
0.490

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

MIC-UNK-16ccb665-3
0.490

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

NAU-LAT-30527ac5-1
0.485

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

MAT-POS-281d2ee9-1
0.485

View
COc1c(Cl)cccc1CC(=O)Nc1cncc2ccccc12

RAL-THA-2d450e86-22
0.484

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

RAL-THA-2d450e86-33
0.484

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

RAL-THA-2d450e86-2
0.483

View
O=C(Cc1ccccc1F)Nc1cncc2ccccc12

RAL-THA-2d450e86-37
0.483

View
O=C(Cc1ccccc1O)Nc1cncc2ccccc12

MAK-UNK-919546f0-4
0.483

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

RAL-THA-2d450e86-15
0.479

View
COc1ccccc1CC(=O)Nc1cncc2ccccc12

RAL-THA-2d450e86-39
0.478

View
COCCOc1cc(Cl)cc(CC(=O)Nc2cncc3ccccc23)c1

DAR-DIA-0587064e-4
0.475

View
CCCOc1cc(Cl)cc(CC(=O)Nc2cncc3ccccc23)c1

DAR-DIA-0587064e-2
0.475

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

PET-UNK-bb7ffe78-1
0.474

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

RAL-THA-2d450e86-26
0.473

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

EDJ-MED-50011917-3
0.472

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

MIC-UNK-37660950-2
0.472

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

MIC-UNK-644c43c7-3
0.471

View
Cc1c(Cl)cccc1CC(=O)Nc1cncc2ccccc12

MAT-POS-afd4d4fd-1
0.468

View
Cc1c(Cl)cccc1CC(=O)Nc1cncc2ccccc12

RAL-THA-2d450e86-20
0.468

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

NAU-LAT-2fed8305-9
0.467

View
Cc1ccccc1CC(=O)Nc1cncc2ccccc12

RAL-THA-2d450e86-38
0.467

View
CS(=O)(=O)c1ccc2cncc(NC(=O)Cc3cc(Cl)ccc3CNS(=O)(=O)CC3(C#N)CC3)c2c1

ALP-POS-6479a3a9-4
0.465

View
NC(=O)c1cc(Cl)cc(CC(=O)Nc2cncc3ccccc23)c1

RAL-THA-1d44ff04-4
0.464

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

RAL-THA-2d450e86-6
0.463

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

RAL-THA-2d450e86-9
0.463

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

PET-UNK-3c72d439-1
0.463

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

RAL-THA-2d450e86-14
0.463

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

MAT-POS-afd4d4fd-2
0.462

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

MAT-POS-afd4d4fd-3
0.462

View
O=C(Cc1ccncc1Cl)Nc1cncc2ccccc12

RAL-THA-2d450e86-34
0.462

View
CCOc1c(Cl)cccc1CC(=O)Nc1cncc2ccccc12

MAT-POS-fce787c2-1
0.459

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

PET-UNK-bb7ffe78-3
0.459

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

MIC-UNK-e7433122-1
0.459

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

RAL-THA-2d450e86-23
0.457

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

NAU-LAT-2fed8305-5
0.457

View
COc1ccc(CC(=O)Nc2cncc3ccccc23)cc1

RAL-THA-2d450e86-4
0.457

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

RAL-THA-1d44ff04-9
0.455

View
CNS(=O)(=O)c1cc(Cl)cc(CC(=O)Nc2cncc3ccccc23)c1

RAL-THA-1d44ff04-11
0.455

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

MIC-UNK-37660950-4
0.455

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

MIC-UNK-37660950-1
0.455

View
NS(=O)(=O)c1cc(Cl)cc(CC(=O)Nc2cncc3ccccc23)c1

RAL-THA-1d44ff04-10
0.455

View

Discussion: