ID: ALA2414374

Max Phase: Preclinical

Molecular Formula: C11H8ClN5S2

Molecular Weight: 309.81

Molecule Type: Small molecule

Representations

Canonical SMILES:  Nc1nc(-c2nnc(S)n2-c2ccc(Cl)cc2)cs1

Standard InChI:  InChI=1S/C11H8ClN5S2/c12-6-1-3-7(4-2-6)17-9(15-16-11(17)18)8-5-19-10(13)14-8/h1-5H,(H2,13,14)(H,16,18)

Standard InChI Key:  OUJMPLIIVYZEBO-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: 309.81

Molecular Weight (Monoisotopic): 308.9910

AlogP: 2.92

#Rotatable Bonds: 2

Polar Surface Area: 69.62

Molecular Species: NEUTRAL

HBA: 7

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 7.28

CX Basic pKa: 3.11

CX LogP: 3.08

CX LogD: 2.74

Aromatic Rings: 3

Heavy Atoms: 19

QED Weighted: 0.71

Np Likeness Score: -2.38

References

1. Hassan GS, El-Messery SM, Al-Omary FA, Al-Rashood ST, Shabayek MI, Abulfadl YS, Habib el-SE, El-Hallouty SM, Fayad W, Mohamed KM, El-Menshawi BS, El-Subbagh HI..  (2013)  Nonclassical antifolates, part 4. 5-(2-aminothiazol-4-yl)-4-phenyl-4H-1,2,4-triazole-3-thiols as a new class of DHFR inhibitors: synthesis, biological evaluation and molecular modeling study.,  66  [PMID:23792351] [10.1016/j.ejmech.2013.05.039]

Source

Source(1):

• Scientific Literature