ID: ALA52777

Max Phase: Preclinical

Molecular Formula: C15H16N6O

Molecular Weight: 296.33

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1ccc(NCc2ccc3nc(N)nc(N)c3n2)cc1

Standard InChI:  InChI=1S/C15H16N6O/c1-22-11-5-2-9(3-6-11)18-8-10-4-7-12-13(19-10)14(16)21-15(17)20-12/h2-7,18H,8H2,1H3,(H4,16,17,20,21)

Standard InChI Key:  FFOCJHIGLIUZJX-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: 296.33

Molecular Weight (Monoisotopic): 296.1386

AlogP: 1.81

#Rotatable Bonds: 4

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: 4.56

CX LogP: 1.33

CX LogD: 1.33

Aromatic Rings: 3

Heavy Atoms: 22

QED Weighted: 0.67

Np Likeness Score: -0.90

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