ID: ALA2036868

Max Phase: Preclinical

Molecular Formula: C19H17N5O

Molecular Weight: 331.38

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1ccc(Nc2nccc(-c3nc4ccccc4n3C)n2)cc1

Standard InChI:  InChI=1S/C19H17N5O/c1-24-17-6-4-3-5-15(17)22-18(24)16-11-12-20-19(23-16)21-13-7-9-14(25-2)10-8-13/h3-12H,1-2H3,(H,20,21,23)

Standard InChI Key:  QYUAAGZZXLCOSX-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: 331.38

Molecular Weight (Monoisotopic): 331.1433

AlogP: 3.78

#Rotatable Bonds: 4

Polar Surface Area: 64.86

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 1.90

CX LogP: 3.93

CX LogD: 3.93

Aromatic Rings: 4

Heavy Atoms: 25

QED Weighted: 0.62

Np Likeness Score: -1.27

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