ID: ALA2382331

Max Phase: Preclinical

Molecular Formula: C15H16N6

Molecular Weight: 280.34

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1ccc(N(C)c2cnc3nc(N)nc(N)c3c2)cc1

Standard InChI:  InChI=1S/C15H16N6/c1-9-3-5-10(6-4-9)21(2)11-7-12-13(16)19-15(17)20-14(12)18-8-11/h3-8H,1-2H3,(H4,16,17,18,19,20)

Standard InChI Key:  BBPMPWKCKBBSCO-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: 280.34

Molecular Weight (Monoisotopic): 280.1436

AlogP: 2.27

#Rotatable Bonds: 2

Polar Surface Area: 93.95

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 3.02

CX LogP: 2.32

CX LogD: 2.32

Aromatic Rings: 3

Heavy Atoms: 21

QED Weighted: 0.75

Np Likeness Score: -0.99

References

1. Gangjee A, Namjoshi OA, Raghavan S, Queener SF, Kisliuk RL, Cody V..  (2013)  Design, synthesis, and molecular modeling of novel pyrido[2,3-d]pyrimidine analogues as antifolates; application of Buchwald-Hartwig aminations of heterocycles.,  56  (11): [PMID:23627352] [10.1021/jm400086g]

Source

Source(1):

• Scientific Literature