ID: ALA2036725

Max Phase: Preclinical

Molecular Formula: C18H15N5

Molecular Weight: 301.35

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cn1c(-c2ccnc(Nc3ccccc3)n2)nc2ccccc21

Standard InChI:  InChI=1S/C18H15N5/c1-23-16-10-6-5-9-14(16)21-17(23)15-11-12-19-18(22-15)20-13-7-3-2-4-8-13/h2-12H,1H3,(H,19,20,22)

Standard InChI Key:  XZWBCWGUXRTCRD-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: 301.35

Molecular Weight (Monoisotopic): 301.1327

AlogP: 3.77

#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: 13.10

CX Basic pKa: 1.87

CX LogP: 4.09

CX LogD: 4.09

Aromatic Rings: 4

Heavy Atoms: 23

QED Weighted: 0.63

Np Likeness Score: -1.33

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