ID: ALA462444

Max Phase: Preclinical

Molecular Formula: C32H39N5O

Molecular Weight: 509.70

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCCCCCCCCCc1ccc(C(=O)Nc2ccc(C)c(Nc3nc(-c4cccnc4)c[nH]3)c2)cc1

Standard InChI:  InChI=1S/C32H39N5O/c1-3-4-5-6-7-8-9-10-12-25-15-17-26(18-16-25)31(38)35-28-19-14-24(2)29(21-28)36-32-34-23-30(37-32)27-13-11-20-33-22-27/h11,13-23H,3-10,12H2,1-2H3,(H,35,38)(H2,34,36,37)

Standard InChI Key:  WUHDFSDEMJXQKB-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: 509.70

Molecular Weight (Monoisotopic): 509.3155

AlogP: 8.46

#Rotatable Bonds: 14

Polar Surface Area: 82.70

Molecular Species: NEUTRAL

HBA: 4

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 6

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 13.14

CX Basic pKa: 7.53

CX LogP: 8.91

CX LogD: 8.56

Aromatic Rings: 4

Heavy Atoms: 38

QED Weighted: 0.15

Np Likeness Score: -1.08

References

1. Mahboobi S, Sellmer A, Eswayah A, Elz S, Uecker A, Böhmer FD..  (2008)  Inhibition of PDGFR tyrosine kinase activity by a series of novel N-(3-(4-(pyridin-3-yl)-1H-imidazol-2-ylamino)phenyl)amides: a SAR study on the bioisosterism of pyrimidine and imidazole.,  43  (7): [PMID:17983688] [10.1016/j.ejmech.2007.09.021]

Source

Source(1):

• Scientific Literature