ID: ALA53318

Max Phase: Preclinical

Molecular Formula: C15H15ClN6

Molecular Weight: 314.78

Molecule Type: Small molecule

Representations

Canonical SMILES:  CN(Cc1ccc2nc(N)nc(N)c2n1)c1ccccc1Cl

Standard InChI:  InChI=1S/C15H15ClN6/c1-22(12-5-3-2-4-10(12)16)8-9-6-7-11-13(19-9)14(17)21-15(18)20-11/h2-7H,8H2,1H3,(H4,17,18,20,21)

Standard InChI Key:  GZLIYLWITBUHLE-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: 314.78

Molecular Weight (Monoisotopic): 314.1047

AlogP: 2.48

#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: 4.17

CX LogP: 2.73

CX LogD: 2.73

Aromatic Rings: 3

Heavy Atoms: 22

QED Weighted: 0.77

Np Likeness Score: -1.21

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