ID: ALA2382315

Max Phase: Preclinical

Molecular Formula: C14H14N6O

Molecular Weight: 282.31

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1ccc(Nc2cnc3nc(N)nc(N)c3c2)cc1

Standard InChI:  InChI=1S/C14H14N6O/c1-21-10-4-2-8(3-5-10)18-9-6-11-12(15)19-14(16)20-13(11)17-7-9/h2-7,18H,1H3,(H4,15,16,17,19,20)

Standard InChI Key:  OVWODHJGJGNRMS-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: 282.31

Molecular Weight (Monoisotopic): 282.1229

AlogP: 1.94

#Rotatable Bonds: 3

Polar Surface Area: 111.97

Molecular Species: NEUTRAL

HBA: 7

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 3.02

CX LogP: 1.43

CX LogD: 1.43

Aromatic Rings: 3

Heavy Atoms: 21

QED Weighted: 0.67

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]

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