Molecule Details

EDJ-MED-54fbebd8-2 View Submission
CNC(=O)CCN1Cc2ccccc2C(C(=O)Nc2cncc3ccccc23)C1
3-aminopyridine-like Check Availability on Manifold
Molecular Properties
SMILES:
CNC(=O)CCN1Cc2ccccc2C(C(=O)Nc2cncc3ccccc23)C1
MW: 388.19
Fraction sp3: 0.26
HBA: 4
HBD: 2
Rotatable Bonds: 5
TPSA: 74.33
cLogP: 2.91
Covalent Warhead: ✗
Covalent Fragment: ✗

N#CCNC(=O)CN1Cc2ccccc2C(C(=O)Nc2cncc3ccccc23)C1

EDJ-MED-54fbebd8-4
0.703

View
CNS(=O)(=O)CN1Cc2ccccc2C(C(=O)Nc2cncc3ccccc23)C1

EDJ-MED-54fbebd8-1
0.700

View
O=C(CN1Cc2ccccc2C(C(=O)Nc2cncc3ccccc23)C1)NC1CC1

EDJ-MED-54fbebd8-3
0.674

View
CS(=O)(=O)CNC(=O)CN1Cc2ccccc2C(C(=O)Nc2cncc3ccccc23)C1

EDJ-MED-54fbebd8-5
0.663

View
CNC(=O)[C@@H](CO)N1Cc2ccccc2[C@H](C(=O)Nc2cncc3ccccc23)C1

BEN-DND-fa51d92c-23
0.625

View
CNC(=O)C1(N2Cc3ccccc3[C@H](C(=O)Nc3cncc4ccccc34)C2)CC1

BEN-DND-fa51d92c-24
0.621

View
CNC(=O)[C@@H](C(C)C)N1Cc2ccccc2[C@H](C(=O)Nc2cncc3ccccc23)C1

BEN-DND-fa51d92c-21
0.615

View
CNC(=O)[C@H]([C@H](C)O)N1Cc2ccccc2[C@H](C(=O)Nc2cncc3ccccc23)C1

BEN-DND-fa51d92c-22
0.608

View
CN1CCN(S(=O)(=O)N2Cc3ccccc3C(C(=O)Nc3cncc4ccccc34)C2)CC1

EDJ-MED-139368ae-5
0.592

View
O=C(Nc1cncc2ccccc12)C1CN(S(=O)(=O)N2CCC2)Cc2ccccc21

EDJ-MED-139368ae-2
0.583

View
CC(C)(CS(=O)(=O)N1Cc2ccccc2C(C(=O)Nc2cncc3ccccc23)C1)S(C)(=O)=O

EDJ-MED-28cccd0c-2
0.580

View
COC1CN(S(=O)(=O)N2Cc3ccccc3C(C(=O)Nc3cncc4ccccc34)C2)C1

EDJ-MED-139368ae-3
0.570

View
N#CC1CN(S(=O)(=O)N2Cc3ccccc3C(C(=O)Nc3cncc4ccccc34)C2)C1

EDJ-MED-139368ae-4
0.560

View
O=C(Nc1cncc2ccccc12)C1CN(S(=O)(=O)CC2CS(=O)(=O)C2)Cc2ccccc21

EDJ-MED-28cccd0c-4
0.559

View
CC1(CS(=O)(=O)N2Cc3ccccc3C(C(=O)Nc3cncc4ccccc34)C2)CS(=O)(=O)C1

EDJ-MED-28cccd0c-3
0.558

View
O=C(Nc1cncc2ccccc12)C1CN(S(=O)(=O)N2CCOCC2)Cc2ccccc21

EDJ-MED-139368ae-1
0.554

View
O=C(Nc1cncc2ccccc12)C1CN(CCC(F)F)Cc2ccc(Cl)cc21

MIC-UNK-482af05e-1
0.554

View
CNC(=O)CN1Cc2ccc(Cl)cc2C(C(=O)Nc2cncc3ccccc23)C1

MAT-POS-4223bc15-23
0.550

View
CNC(=O)CN1Cc2ccc(Cl)cc2[C@@H](C(=O)Nc2cncc3ccccc23)C1

MAT-POS-8293a91a-5
0.550

View
CNC(=O)CN1Cc2ccc(Cl)cc2[C@H](C(=O)Nc2cncc3ccccc23)C1

MAT-POS-8293a91a-4
0.550

View
COCCN1Cc2ccc(Cl)cc2C(C(=O)Nc2cncc3ccccc23)C1

MAT-POS-4223bc15-28
0.549

View
O=C(Nc1cncc2ccccc12)C1CN(S(=O)(=O)CC2CCOCC2)Cc2ccccc21

EDJ-MED-28cccd0c-1
0.538

View
COCCN1Cc2cc(Cl)c(Cl)cc2[C@H](C(=O)Nc2cncc3ccccc23)C1

BEN-DND-a02b439d-3
0.524

View
O=C(O)CN1Cc2ccc(Cl)cc2C(C(=O)Nc2cncc3ccccc23)C1

EDJ-MED-c40d95bc-2
0.515

View
O=C(O)CN1Cc2ccc(Cl)cc2C(C(=O)Nc2cncc3ccccc23)C1

MAT-POS-4223bc15-21
0.515

View
C#CCN1Cc2ccc(Cl)cc2C(C(=O)Nc2cncc3ccccc23)C1

EDJ-MED-e9a22d5d-1
0.510

View
COC(=O)CN1Cc2ccc(Cl)cc2C(C(=O)Nc2cncc3ccccc23)C1

MAT-POS-4223bc15-22
0.510

View
CN1Cc2ccc(Cl)cc2C(C(=O)Nc2cncc3ccccc23)C1

MAT-POS-dd3ad2b5-1
0.505

View
CN1Cc2ccc(Cl)cc2C(C(=O)Nc2cncc3ccccc23)C1

BEN-DND-f2e727cd-6
0.505

View
CS(=O)(=O)CN1Cc2ccc(Cl)cc2C(C(=O)Nc2cncc3ccccc23)C1

RAL-THA-ee48ba5f-5
0.505

View
CC(C)(O)CN1Cc2ccc(Cl)cc2C(C(=O)Nc2cncc3ccccc23)C1

MAT-POS-4223bc15-27
0.505

View
N#CCNC(=O)CN1Cc2ccc(Cl)cc2C(C(=O)Nc2cncc3ccccc23)C1

MAT-POS-5cd9ea36-15
0.505

View
N#CCN1Cc2ccc(Cl)cc2[C@H](C(=O)Nc2cncc3ccccc23)C1

PET-UNK-162c14b2-1
0.500

View
CNS(=O)(=O)CN1Cc2ccc(Cl)cc2C(C(=O)Nc2cncc3ccccc23)C1

RAL-THA-ee48ba5f-1
0.500

View
CC(C)(O)CN1Cc2cc(Cl)c(Cl)cc2[C@H](C(=O)Nc2cncc3ccccc23)C1

BEN-DND-a02b439d-2
0.500

View
NC(=O)CN1Cc2ccc(Cl)cc2C(C(=O)Nc2cncc3ccccc23)C1

MAT-POS-4223bc15-25
0.500

View
N#CCN1Cc2ccc(Cl)cc2C(C(=O)Nc2cncc3ccccc23)C1

MAT-POS-61f37a1a-12
0.500

View
CNS(=O)(=O)CN1Cc2ccc(Cl)cc2C(C(=O)Nc2cncc3ccccc23)C1

EDJ-MED-fa7708b3-1
0.500

View
CN[C@H](CN1Cc2ccc(Cl)cc2[C@H](C(=O)Nc2cncc3ccccc23)C1)C(F)(F)F

CLI-TLC-36f34aa2-1
0.500

View
CNC(=O)[C@@H](C(C)C)N1C[C@@H](C(=O)Nc2cncc3ccccc23)c2ccccc2C1=O

BEN-DND-f6031113-21
0.500

View
CNC1(CN2Cc3ccc(Cl)cc3C(C(=O)Nc3cncc4ccccc34)C2)CSC1

MAT-UNK-04ae9652-1
0.495

View
CC(C)NC(=O)CN1Cc2ccc(Cl)cc2C(C(=O)Nc2cncc3ccccc23)C1

JOH-UNI-ededfdb6-1
0.495

View
CNC1(CN2Cc3ccc(Cl)cc3C(C(=O)Nc3cncc4ccccc34)C2)COC1

MAT-UNK-f490e871-1
0.495

View
CN(C)C(=O)CN1Cc2ccc(Cl)cc2C(C(=O)Nc2cncc3ccccc23)C1

MAT-POS-4223bc15-24
0.495

View
CNC(=O)[C@H]([C@H](C)O)N1C[C@@H](C(=O)Nc2cncc3ccccc23)c2ccccc2C1=O

BEN-DND-f6031113-22
0.495

View
CNC(=O)[C@@H](CO)N1C[C@@H](C(=O)Nc2cncc3ccccc23)c2ccccc2C1=O

BEN-DND-f6031113-23
0.495

View
CNC(=O)N1Cc2ccc(Cl)cc2C(C(=O)Nc2cncc3ccccc23)C1

MAT-POS-dd3ad2b5-5
0.495

View
COC(=O)N1Cc2ccc(Cl)cc2C(C(=O)Nc2cncc3ccccc23)C1

MAT-POS-4223bc15-19
0.495

View
COC(=O)N1Cc2ccc(Cl)cc2C(C(=O)Nc2cncc3ccccc23)C1

RAL-THA-6e4c80cf-1
0.495

View
CN1Cc2cc(Cl)c(Cl)cc2[C@H](C(=O)Nc2cncc3ccccc23)C1

BEN-DND-34fc7f90-8
0.495

View
CN1Cc2cc(Cl)c(Cl)cc2[C@H](C(=O)Nc2cncc3ccccc23)C1

BEN-DND-a02b439d-15
0.495

View
O=C(Nc1cncc2ccccc12)C1CN(CC(F)F)Cc2ccc(Cl)cc21

MIC-UNK-482af05e-2
0.490

View
O=C(Nc1cncc2ccccc12)C1CN(CC(F)(F)F)Cc2ccc(Cl)cc21

MAT-POS-4223bc15-26
0.490

View
CNC(=O)C(C)(C)N1Cc2ccc(Cl)cc2C(C(=O)Nc2cncc3ccccc23)C1

EDJ-MED-12c4873b-3
0.490

View
CNC(=O)[C@H](C)N1Cc2ccc(Cl)cc2C(C(=O)Nc2cncc3ccccc23)C1

DAR-DIA-d8bd013f-1
0.486

View
CNC(=O)[C@@H](C)N1Cc2ccc(Cl)cc2C(C(=O)Nc2cncc3ccccc23)C1

DAR-DIA-d8bd013f-3
0.486

View
CNC(=O)C(C)N1Cc2ccc(Cl)cc2C(C(=O)Nc2cncc3ccccc23)C1

MAT-POS-5cd9ea36-14
0.486

View
CNC(=O)C1(N2Cc3ccc(Cl)cc3C(C(=O)Nc3cncc4ccccc34)C2)CC1

EDJ-MED-12c4873b-1
0.486

View
NC1(CN2Cc3ccc(Cl)cc3C(C(=O)Nc3cncc4ccccc34)C2)COC1

MAT-UNK-35705829-1
0.486

View
NS(=O)(=O)CN1Cc2ccc(Cl)cc2C(C(=O)Nc2cncc3ccccc23)C1

RAL-THA-ee48ba5f-4
0.486

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

MAT-POS-acfe5bae-2
0.486

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

EDJ-MED-015fb6b4-2
0.486

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

MAT-POS-a54ce14d-2
0.486

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

MAT-POS-a54ce14d-3
0.486

View
O=C(Nc1cncc2ccccc12)[C@@H]1CN(Cc2nccs2)Cc2ccc(Cl)cc21

PET-UNK-5ba9a1cb-3
0.482

View
CC(C)(O)CNC(=O)CN1Cc2ccc(Cl)cc2C(C(=O)Nc2cncc3ccccc23)C1

EDJ-MED-c82a5324-3
0.482

View
CNC(=O)[C@H](CO)N1Cc2ccccc2[C@H](C(=O)Nc2cncc3cc(F)ccc23)C1

BEN-DND-fa51d92c-14
0.482

View
CN(C)S(=O)(=O)CN1Cc2ccc(Cl)cc2C(C(=O)Nc2cncc3ccccc23)C1

RAL-THA-ee48ba5f-2
0.481

View
O=C(CN1Cc2ccc(Cl)cc2C(C(=O)Nc2cncc3ccccc23)C1)NC1CC1

MAT-POS-5cd9ea36-13
0.481

View
CN/C(F)=C/N1Cc2ccc(Cl)cc2[C@H](C(=O)Nc2cncc3ccccc23)C1

CLI-TLC-3a13eaf2-1
0.481

View
CCOC(=O)N1Cc2ccc(Cl)cc2C(C(=O)Nc2cncc3ccccc23)C1

MAT-POS-4223bc15-20
0.481

View
CCOC(=O)N1Cc2ccc(Cl)cc2C(C(=O)Nc2cncc3ccccc23)C1

RAL-THA-6e4c80cf-2
0.481

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

MAT-POS-2e8b2191-7
0.481

View
CCS(=O)(=O)N1Cc2ccc(Cl)cc2C(C(=O)Nc2cncc3ccccc23)C1

MAT-POS-4223bc15-6
0.481

View
CNS(=O)(=O)N1Cc2ccc(Cl)cc2C(C(=O)Nc2cncc3ccccc23)C1

MAT-POS-4223bc15-1
0.481

View
O=C(Nc1cncc2ccccc12)[C@@H]1CN(CC(F)(F)F)Cc2cc(Cl)c(Cl)cc21

BEN-DND-a02b439d-1
0.481

View
CS(=O)(=O)N1Cc2ccc(Cl)cc2[C@@H](C(=O)Nc2cncc3ccccc23)C1

MAT-POS-24589f88-2
0.480

View
CC(=O)N1Cc2ccc(Cl)cc2C(C(=O)Nc2cncc3ccccc23)C1

MAT-POS-dd3ad2b5-2
0.480

View
CS(=O)(=O)N1Cc2ccc(Cl)cc2C(C(=O)Nc2cncc3ccccc23)C1

MAT-POS-dd3ad2b5-4
0.480

View
CC(=O)N1Cc2ccc(Cl)cc2[C@H](C(=O)Nc2cncc3ccccc23)C1

PET-UNK-9b23ef84-2
0.480

View
CS(=O)(=O)N1Cc2ccc(Cl)cc2[C@H](C(=O)Nc2cncc3ccccc23)C1

MAT-POS-24589f88-3
0.480

View
CC(=O)Nc1ccc(NC(=O)CN2Cc3ccc(Cl)cc3C(C(=O)Nc3cncc4ccccc34)C2)cc1

NIR-WEI-dcc3321b-6
0.477

View
CNC(=O)[C@H](CO)N1Cc2ccc(Cl)cc2C(C(=O)Nc2cncc3ccccc23)C1

DAR-DIA-d8bd013f-2
0.477

View
CNC(=O)[C@@H](CO)N1Cc2ccc(Cl)cc2C(C(=O)Nc2cncc3ccccc23)C1

DAR-DIA-d8bd013f-4
0.477

View
CNC(=O)C(CO)N1Cc2ccc(Cl)cc2C(C(=O)Nc2cncc3ccccc23)C1

EDJ-MED-c82a5324-1
0.477

View
CCNS(=O)(=O)N1Cc2ccc(Cl)cc2C(C(=O)Nc2cncc3ccccc23)C1

MAT-POS-5cd9ea36-17
0.477

View
CNC(=O)C1(N2C[C@@H](C(=O)Nc3cncc4ccccc34)c3ccccc3C2=O)CC1

BEN-DND-f6031113-24
0.476

View
CN(C)S(=O)(=O)N1Cc2ccc(Cl)cc2C(C(=O)Nc2cncc3ccccc23)C1

MAT-POS-4223bc15-2
0.476

View
CS(=O)(=O)N1Cc2cc(F)c(Cl)cc2C(C(=O)Nc2cncc3ccccc23)C1

MAT-POS-64942dd0-3
0.476

View
CN1C[C@@H](C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc21

MAR-UCB-6ab2ec87-6
0.475

View
CNC(=O)[C@H](C(C)C)N1Cc2ccccc2[C@H](C(=O)Nc2cncc3cc(F)ccc23)C1

BEN-DND-fa51d92c-20
0.473

View
Cn1nncc1C(=O)N1Cc2ccc(Cl)cc2C(C(=O)Nc2cncc3ccccc23)C1

MAT-POS-4223bc15-37
0.473

View
CNC(=O)NS(=O)(=O)N1Cc2ccc(Cl)cc2C(C(=O)Nc2cncc3ccccc23)C1

MAT-POS-4223bc15-29
0.472

View
Cn1cncc1C(=O)N1Cc2ccc(Cl)cc2C(C(=O)Nc2cncc3ccccc23)C1

MAT-POS-4223bc15-41
0.472

View
CN(C)C(=O)N1Cc2ccc(Cl)cc2C(C(=O)Nc2cncc3ccccc23)C1

MAT-POS-4223bc15-18
0.471

View
CC(=O)N1Cc2cc(F)c(Cl)cc2[C@H](C(=O)Nc2cncc3ccccc23)C1

PET-UNK-9b23ef84-3
0.471

View
CN1CC(C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc2S1(=O)=O

ALP-POS-a577c8a2-2
0.471

View
O=C(CN1Cc2ccc(Cl)cc2C(C(=O)Nc2cncc3ccccc23)C1)NC1COC1

EDJ-MED-c82a5324-2
0.468

View
O=C(Nc1cncc2ccccc12)[C@@H]1CN(Cc2ncns2)Cc2ccc(Cl)cc21

PET-UNK-5ba9a1cb-2
0.468

View
CNC(=O)[C@@H](C(C)O)N1Cc2ccccc2[C@H](C(=O)Nc2cncc3cc(F)ccc23)C1

BEN-DND-fa51d92c-7
0.468

View

Discussion:

Contributor: Ed J Griffen, MedChemica Ltd - Tue, 15 Jun 2021 17:08:45 +0000