ID: ALA2036726

Max Phase: Preclinical

Molecular Formula: C19H17N5

Molecular Weight: 315.38

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1ccc(Nc2nccc(-c3nc4ccccc4n3C)n2)cc1

Standard InChI:  InChI=1S/C19H17N5/c1-13-7-9-14(10-8-13)21-19-20-12-11-16(23-19)18-22-15-5-3-4-6-17(15)24(18)2/h3-12H,1-2H3,(H,20,21,23)

Standard InChI Key:  AYDBKOFFSNZNIW-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: 315.38

Molecular Weight (Monoisotopic): 315.1484

AlogP: 4.08

#Rotatable Bonds: 3

Polar Surface Area: 55.63

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.45

CX Basic pKa: 1.89

CX LogP: 4.60

CX LogD: 4.60

Aromatic Rings: 4

Heavy Atoms: 24

QED Weighted: 0.62

Np Likeness Score: -1.43

References

1. Determann R, Dreher J, Baumann K, Preu L, Jones PG, Totzke F, Schächtele C, Kubbutat MH, Kunick C..  (2012)  2-Anilino-4-(benzimidazol-2-yl)pyrimidines--a multikinase inhibitor scaffold with antiproliferative activity toward cancer cell lines.,  53  [PMID:22560627] [10.1016/j.ejmech.2012.04.007]

Source

Source(1):

• Scientific Literature