ID: ALA292143

Max Phase: Preclinical

Molecular Formula: C18H15N5S

Molecular Weight: 333.42

Molecule Type: Small molecule

Representations

Canonical SMILES:  Nc1nc(N)c2nc(CSc3ccc4ccccc4c3)ccc2n1

Standard InChI:  InChI=1S/C18H15N5S/c19-17-16-15(22-18(20)23-17)8-6-13(21-16)10-24-14-7-5-11-3-1-2-4-12(11)9-14/h1-9H,10H2,(H4,19,20,22,23)

Standard InChI Key:  KZQPPNIWGDASNT-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: 333.42

Molecular Weight (Monoisotopic): 333.1048

AlogP: 3.63

#Rotatable Bonds: 3

Polar Surface Area: 90.71

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 4.17

CX LogP: 3.32

CX LogD: 3.32

Aromatic Rings: 4

Heavy Atoms: 24

QED Weighted: 0.56

Np Likeness Score: -0.95

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