N-[3-(1H-Benzimidazol-1-ylmethyl)phenyl]-4-(2-fluoro-6-methoxyphenyl)pyrimidin-2-amine

ID: ALA4212641

Chembl Id: CHEMBL4212641

PubChem CID: 145965313

Max Phase: Preclinical

Molecular Formula: C25H20FN5O

Molecular Weight: 425.47

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1cccc(F)c1-c1ccnc(Nc2cccc(Cn3cnc4ccccc43)c2)n1

Standard InChI:  InChI=1S/C25H20FN5O/c1-32-23-11-5-8-19(26)24(23)21-12-13-27-25(30-21)29-18-7-4-6-17(14-18)15-31-16-28-20-9-2-3-10-22(20)31/h2-14,16H,15H2,1H3,(H,27,29,30)

Standard InChI Key:  MDOPSPOMDXUNGM-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4212641

   ---

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

Calculated Properties

Molecular Weight: 425.47

Molecular Weight (Monoisotopic): 425.1652

AlogP: 5.43

#Rotatable Bonds: 6

Polar Surface Area: 64.86

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 13.15

CX Basic pKa: 5.30

CX LogP: 5.42

CX LogD: 5.42

Aromatic Rings: 5

Heavy Atoms: 32

QED Weighted: 0.39

Np Likeness Score: -1.53

References

1. Czudor Z, Balogh M, Bánhegyi P, Boros S, Breza N, Dobos J, Fábián M, Horváth Z, Illyés E, Markó P, Sipos A, Szántai-Kis C, Szokol B, Őrfi L..  (2018)  Novel compounds with potent CDK9 inhibitory activity for the treatment of myeloma.,  28  (4): [PMID:29329658] [10.1016/j.bmcl.2018.01.002]

Source

Source(1):

• Scientific Literature