ID: ALA51706

Max Phase: Preclinical

Molecular Formula: C14H11Cl3N6

Molecular Weight: 369.64

Molecule Type: Small molecule

Representations

Canonical SMILES:  Nc1nc(N)c2nc(CNc3c(Cl)cc(Cl)cc3Cl)ccc2n1

Standard InChI:  InChI=1S/C14H11Cl3N6/c15-6-3-8(16)11(9(17)4-6)20-5-7-1-2-10-12(21-7)13(18)23-14(19)22-10/h1-4,20H,5H2,(H4,18,19,22,23)

Standard InChI Key:  JZYLVYPKMNKCGP-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: 369.64

Molecular Weight (Monoisotopic): 368.0111

AlogP: 3.76

#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: 13.87

CX Basic pKa: 4.17

CX LogP: 3.30

CX LogD: 3.30

Aromatic Rings: 3

Heavy Atoms: 23

QED Weighted: 0.65

Np Likeness Score: -1.05

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