ID: ALA2036871

Max Phase: Preclinical

Molecular Formula: C17H15N5O2

Molecular Weight: 321.34

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cn1c(=O)c2ccc(-c3nc4ccccc4n3C)nc2n(C)c1=O

Standard InChI:  InChI=1S/C17H15N5O2/c1-20-13-7-5-4-6-11(13)18-15(20)12-9-8-10-14(19-12)21(2)17(24)22(3)16(10)23/h4-9H,1-3H3

Standard InChI Key:  JQGGHSNULNGIAQ-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: 321.34

Molecular Weight (Monoisotopic): 321.1226

AlogP: 1.19

#Rotatable Bonds: 1

Polar Surface Area: 74.71

Molecular Species: NEUTRAL

HBA: 7

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 1.79

CX LogP: 2.13

CX LogD: 2.13

Aromatic Rings: 4

Heavy Atoms: 24

QED Weighted: 0.53

Np Likeness Score: -1.21

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