ID: ALA113302

Max Phase: Preclinical

Molecular Formula: C22H18N6O

Molecular Weight: 382.43

Molecule Type: Small molecule

Representations

Canonical SMILES:  Nc1ccc(C(=O)Nc2cccc(Nc3nccc(-c4cccnc4)n3)c2)cc1

Standard InChI:  InChI=1S/C22H18N6O/c23-17-8-6-15(7-9-17)21(29)26-18-4-1-5-19(13-18)27-22-25-12-10-20(28-22)16-3-2-11-24-14-16/h1-14H,23H2,(H,26,29)(H,25,27,28)

Standard InChI Key:  OEPYYTCOZCQKGP-UHFFFAOYSA-N

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

Properties

Molecular Weight: 382.43

Molecular Weight (Monoisotopic): 382.1542

AlogP: 4.12

#Rotatable Bonds: 5

Polar Surface Area: 105.82

Molecular Species: NEUTRAL

HBA: 6

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 12.95

CX Basic pKa: 4.28

CX LogP: 3.25

CX LogD: 3.25

Aromatic Rings: 4

Heavy Atoms: 29

QED Weighted: 0.45

Np Likeness Score: -1.56

References

1. Rachid Z, Katsoulas A, Brahimi F, Jean-Claude BJ..  (2003)  Synthesis of pyrimidinopyridine-triazene conjugates targeted to abl tyrosine kinase.,  13  (19): [PMID:12951113] [10.1016/s0960-894x(03)00553-5]

2. Cui J, Fu R, Zhou LH, Chen SP, Li GW, Qian SX, Liu S..  (2013)  BCR-ABL tyrosine kinase inhibitor pharmacophore model derived from a series of phenylaminopyrimidine-based (PAP) derivatives.,  23  (8): [PMID:23473682] [10.1016/j.bmcl.2013.01.113]

Source

Source(1):

• Scientific Literature