ID: ALA542494

Max Phase: Preclinical

Molecular Formula: C21H26Cl2N6O2S

Molecular Weight: 424.53

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1cc2ncnc(N3CCN(/C(S)=N\Cc4cccnc4)CC3)c2cc1OC.Cl.Cl

Standard InChI:  InChI=1S/C21H24N6O2S.2ClH/c1-28-18-10-16-17(11-19(18)29-2)24-14-25-20(16)26-6-8-27(9-7-26)21(30)23-13-15-4-3-5-22-12-15;;/h3-5,10-12,14H,6-9,13H2,1-2H3,(H,23,30);2*1H

Standard InChI Key:  ZROZMOYXKXJDQF-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: 424.53

Molecular Weight (Monoisotopic): 424.1681

AlogP: 2.65

#Rotatable Bonds: 5

Polar Surface Area: 75.97

Molecular Species: ZWITTERION

HBA: 7

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 0.82

CX Basic pKa: 13.58

CX LogP: 3.41

CX LogD: 3.40

Aromatic Rings: 3

Heavy Atoms: 30

QED Weighted: 0.38

Np Likeness Score: -1.12

References

1. Matsuno K, Nakajima T, Ichimura M, Giese NA, Yu JC, Lokker NA, Ushiki J, Ide S, Oda S, Nomoto Y..  (2002)  Potent and selective inhibitors of PDGF receptor phosphorylation. 2. Synthesis, structure activity relationship, improvement of aqueous solubility, and biological effects of 4-[4-(N-substituted (thio)carbamoyl)-1-piperazinyl]-6,7-dimethoxyquinazoline derivatives.,  45  (20): [PMID:12238930] [10.1021/jm0201114]

Source

Source(1):

• Scientific Literature