ID: ALA417746

Max Phase: Preclinical

Molecular Formula: C18H16N6

Molecular Weight: 316.37

Molecule Type: Small molecule

Representations

Canonical SMILES:  Nc1nc(N)c2nc(CNc3ccc4ccccc4c3)ccc2n1

Standard InChI:  InChI=1S/C18H16N6/c19-17-16-15(23-18(20)24-17)8-7-14(22-16)10-21-13-6-5-11-3-1-2-4-12(11)9-13/h1-9,21H,10H2,(H4,19,20,23,24)

Standard InChI Key:  QZFNYULCWRTRSJ-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: 316.37

Molecular Weight (Monoisotopic): 316.1436

AlogP: 2.95

#Rotatable Bonds: 3

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: 4.20

CX LogP: 2.48

CX LogD: 2.48

Aromatic Rings: 4

Heavy Atoms: 24

QED Weighted: 0.54

Np Likeness Score: -0.89

References

1. Gangjee A, Zhu Y, Queener SF, Francom P, Broom AD..  (1996)  Nonclassical 2,4-diamino-8-deazafolate analogues as inhibitors of dihydrofolate reductases from rat liver, Pneumocystis carinii, and Toxoplasma gondii.,  39  (9): [PMID:8627607] [10.1021/jm950918e]

2. Gangjee A, Lin X..  (2005)  CoMFA and CoMSIA analyses of Pneumocystis carinii dihydrofolate reductase, Toxoplasma gondii dihydrofolate reductase, and rat liver dihydrofolate reductase.,  48  (5): [PMID:15743188] [10.1021/jm040153n]

Source

Source(1):

• Scientific Literature