2-((1H-benzo[d]imidazol-1-yl)methyl)-6-methyl-4H-pyrido[1,2-a]pyrimidin-4-one

ID: ALA2386917

Chembl Id: CHEMBL2386917

Cas Number: 1434288-24-0

PubChem CID: 71624854

Max Phase: Preclinical

Molecular Formula: C17H14N4O

Molecular Weight: 290.33

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1cccc2nc(Cn3cnc4ccccc43)cc(=O)n12

Standard InChI:  InChI=1S/C17H14N4O/c1-12-5-4-8-16-19-13(9-17(22)21(12)16)10-20-11-18-14-6-2-3-7-15(14)20/h2-9,11H,10H2,1H3

Standard InChI Key:  ICTBPKWPCGSFPZ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA2386917

   2-((1H-Benzo[d]imidazol-1-yl)methyl)-6-methyl-4H-pyrido[1,2-a]pyrimidin-4-one

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: 290.33

Molecular Weight (Monoisotopic): 290.1168

AlogP: 2.40

#Rotatable Bonds: 2

Polar Surface Area: 52.19

Molecular Species: NEUTRAL

HBA: 5

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 5.57

CX LogP: 1.90

CX LogD: 1.89

Aromatic Rings: 4

Heavy Atoms: 22

QED Weighted: 0.57

Np Likeness Score: -2.20

References

1. Guo C, Linton A, Jalaie M, Kephart S, Ornelas M, Pairish M, Greasley S, Richardson P, Maegley K, Hickey M, Li J, Wu X, Ji X, Xie Z..  (2013)  Discovery of 2-((1H-benzo[d]imidazol-1-yl)methyl)-4H-pyrido[1,2-a]pyrimidin-4-ones as novel PKM2 activators.,  23  (11): [PMID:23622982] [10.1016/j.bmcl.2013.03.090]

Source

Source(1):

• Scientific Literature