ID: ALA2382332

Max Phase: Preclinical

Molecular Formula: C17H20N6

Molecular Weight: 308.39

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(C)c1ccc(N(C)c2cnc3nc(N)nc(N)c3c2)cc1

Standard InChI:  InChI=1S/C17H20N6/c1-10(2)11-4-6-12(7-5-11)23(3)13-8-14-15(18)21-17(19)22-16(14)20-9-13/h4-10H,1-3H3,(H4,18,19,20,21,22)

Standard InChI Key:  CRSDIJKYSOUKQH-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: 308.39

Molecular Weight (Monoisotopic): 308.1749

AlogP: 3.08

#Rotatable Bonds: 3

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: 3.06

CX LogD: 3.06

Aromatic Rings: 3

Heavy Atoms: 23

QED Weighted: 0.77

Np Likeness Score: -0.86

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. Tonelli M, Naesens L, Gazzarrini S, Santucci M, Cichero E, Tasso B, Moroni A, Costi MP, Loddo R..  (2017)  Host dihydrofolate reductase (DHFR)-directed cycloguanil analogues endowed with activity against influenza virus and respiratory syncytial virus.,  135  [PMID:28477572] [10.1016/j.ejmech.2017.04.070]

Source

Source(1):

• Scientific Literature