ID: ALA473123

Max Phase: Preclinical

Molecular Formula: C22H18N6O3

Molecular Weight: 414.43

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1ccc(NC(=O)c2ccc([N+](=O)[O-])cc2)cc1Nc1nc(-c2cccnc2)c[nH]1

Standard InChI:  InChI=1S/C22H18N6O3/c1-14-4-7-17(25-21(29)15-5-8-18(9-6-15)28(30)31)11-19(14)26-22-24-13-20(27-22)16-3-2-10-23-12-16/h2-13H,1H3,(H,25,29)(H2,24,26,27)

Standard InChI Key:  WGVUYCIHJGHBLJ-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: 414.43

Molecular Weight (Monoisotopic): 414.1440

AlogP: 4.68

#Rotatable Bonds: 6

Polar Surface Area: 125.84

Molecular Species: NEUTRAL

HBA: 6

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 9

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.11

CX Basic pKa: 7.53

CX LogP: 4.34

CX LogD: 3.98

Aromatic Rings: 4

Heavy Atoms: 31

QED Weighted: 0.31

Np Likeness Score: -1.80

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