(trans-4-(4-(1H-benzo[d][1,2,3]triazol-1-yl)pyrimidin-2-ylamino)cyclohexyl)(morpholino)methanone

ID: ALA2425649

Chembl Id: CHEMBL2425649

PubChem CID: 24823964

Max Phase: Preclinical

Molecular Formula: C21H25N7O2

Molecular Weight: 407.48

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C([C@H]1CC[C@H](Nc2nccc(-n3nnc4ccccc43)n2)CC1)N1CCOCC1

Standard InChI:  InChI=1S/C21H25N7O2/c29-20(27-11-13-30-14-12-27)15-5-7-16(8-6-15)23-21-22-10-9-19(24-21)28-18-4-2-1-3-17(18)25-26-28/h1-4,9-10,15-16H,5-8,11-14H2,(H,22,23,24)/t15-,16-

Standard InChI Key:  UWYRBEMRLWEHSY-WKILWMFISA-N

Alternative Forms

1. Parent:

   

   ALA2425649

   [4-[[4-(Benzotriazol-1-yl)pyrimidin-2-yl]amino]cyclohexyl]-morpholin-4-ylmethanone

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 407.48

Molecular Weight (Monoisotopic): 407.2070

AlogP: 2.04

#Rotatable Bonds: 4

Polar Surface Area: 98.06

Molecular Species: NEUTRAL

HBA: 8

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 9

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 4.92

CX LogP: 2.35

CX LogD: 2.35

Aromatic Rings: 3

Heavy Atoms: 30

QED Weighted: 0.71

Np Likeness Score: -2.05

References

1. Palmer WS, Alam M, Arzeno HB, Chang KC, Dunn JP, Goldstein DM, Gong L, Goyal B, Hermann JC, Hogg JH, Hsieh G, Jahangir A, Janson C, Jin S, Ursula Kammlott R, Kuglstatter A, Lukacs C, Michoud C, Niu L, Reuter DC, Shao A, Silva T, Trejo-Martin TA, Stein K, Tan YC, Tivitmahaisoon P, Tran P, Wagner P, Weller P, Wu SY..  (2013)  Development of amino-pyrimidine inhibitors of c-Jun N-terminal kinase (JNK): kinase profiling guided optimization of a 1,2,3-benzotriazole lead.,  23  (5): [PMID:23352510] [10.1016/j.bmcl.2012.12.047]

Source

Source(1):

• Scientific Literature