ID: ALA3218941

Max Phase: Preclinical

Molecular Formula: C15H13N3O

Molecular Weight: 251.29

Molecule Type: Small molecule

Representations

Canonical SMILES:  Nc1cccn2cc(Cc3ccccc3)c(=O)nc12

Standard InChI:  InChI=1S/C15H13N3O/c16-13-7-4-8-18-10-12(15(19)17-14(13)18)9-11-5-2-1-3-6-11/h1-8,10H,9,16H2

Standard InChI Key:  RBRFGVKOWUIAHK-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: 251.29

Molecular Weight (Monoisotopic): 251.1059

AlogP: 1.87

#Rotatable Bonds: 2

Polar Surface Area: 60.39

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 1.39

CX LogP: 1.33

CX LogD: 1.33

Aromatic Rings: 3

Heavy Atoms: 19

QED Weighted: 0.76

Np Likeness Score: -0.85

References

1. Rapolu S, Alla M, Ganji RJ, Saddanapu V, Kishor C, Bommena VR, Addlagatta A.  (2013)  Synthesis, cytotoxicity and hDHFR inhibition studies of 2H-pyrido[1,2-a]pyrimidin-2-ones,  4  (5): [10.1039/C3MD00013C]

Source

Source(1):

• Scientific Literature