ID: ALA2414360

Max Phase: Preclinical

Molecular Formula: C17H13N5OS2

Molecular Weight: 367.46

Molecule Type: Small molecule

Representations

Canonical SMILES:  Nc1nc(-c2nnc(S)n2-c2ccc(Oc3ccccc3)cc2)cs1

Standard InChI:  InChI=1S/C17H13N5OS2/c18-16-19-14(10-25-16)15-20-21-17(24)22(15)11-6-8-13(9-7-11)23-12-4-2-1-3-5-12/h1-10H,(H2,18,19)(H,21,24)

Standard InChI Key:  CEGOIQFEJZEZDB-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: 367.46

Molecular Weight (Monoisotopic): 367.0562

AlogP: 4.05

#Rotatable Bonds: 4

Polar Surface Area: 78.85

Molecular Species: NEUTRAL

HBA: 8

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 7.44

CX Basic pKa: 3.11

CX LogP: 3.98

CX LogD: 3.71

Aromatic Rings: 4

Heavy Atoms: 25

QED Weighted: 0.53

Np Likeness Score: -1.75

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