ID: ALA2382323

Max Phase: Preclinical

Molecular Formula: C17H14N6

Molecular Weight: 302.34

Molecule Type: Small molecule

Representations

Canonical SMILES:  Nc1nc(N)c2cc(Nc3cccc4ccccc34)cnc2n1

Standard InChI:  InChI=1S/C17H14N6/c18-15-13-8-11(9-20-16(13)23-17(19)22-15)21-14-7-3-5-10-4-1-2-6-12(10)14/h1-9,21H,(H4,18,19,20,22,23)

Standard InChI Key:  FYVJZXPAFGSBNJ-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: 302.34

Molecular Weight (Monoisotopic): 302.1280

AlogP: 3.09

#Rotatable Bonds: 2

Polar Surface Area: 102.74

Molecular Species: NEUTRAL

HBA: 6

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 3.02

CX LogP: 2.58

CX LogD: 2.58

Aromatic Rings: 4

Heavy Atoms: 23

QED Weighted: 0.53

Np Likeness Score: -1.05

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]

2. Shah K, Queener S, Cody V, Pace J, Gangjee A..  (2019)  Development of substituted pyrido[3,2-d]pyrimidines as potent and selective dihydrofolate reductase inhibitors for pneumocystis pneumonia infection.,  29  (15): [PMID:31176699] [10.1016/j.bmcl.2019.06.004]

Source

Source(1):

• Scientific Literature