ID: ALA3218932

Max Phase: Preclinical

Molecular Formula: C16H13BrN2O2

Molecular Weight: 345.20

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1ccc(Cc2cn3cc(Br)ccc3nc2=O)cc1

Standard InChI:  InChI=1S/C16H13BrN2O2/c1-21-14-5-2-11(3-6-14)8-12-9-19-10-13(17)4-7-15(19)18-16(12)20/h2-7,9-10H,8H2,1H3

Standard InChI Key:  NXPBPSYKFBYQEP-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: 345.20

Molecular Weight (Monoisotopic): 344.0160

AlogP: 3.06

#Rotatable Bonds: 3

Polar Surface Area: 43.60

Molecular Species: NEUTRAL

HBA: 4

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 2.72

CX LogD: 2.72

Aromatic Rings: 3

Heavy Atoms: 21

QED Weighted: 0.73

Np Likeness Score: -1.16

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