ID: ALA2036728

Max Phase: Preclinical

Molecular Formula: C22H22N6O

Molecular Weight: 386.46

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cn1c(-c2ccnc(Nc3ccc(N4CCOCC4)cc3)n2)nc2ccccc21

Standard InChI:  InChI=1S/C22H22N6O/c1-27-20-5-3-2-4-18(20)25-21(27)19-10-11-23-22(26-19)24-16-6-8-17(9-7-16)28-12-14-29-15-13-28/h2-11H,12-15H2,1H3,(H,23,24,26)

Standard InChI Key:  JHACYRDRFCKQIN-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: 386.46

Molecular Weight (Monoisotopic): 386.1855

AlogP: 3.61

#Rotatable Bonds: 4

Polar Surface Area: 68.10

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 2.44

CX LogP: 3.98

CX LogD: 3.98

Aromatic Rings: 4

Heavy Atoms: 29

QED Weighted: 0.58

Np Likeness Score: -1.65

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