ID: ALA2414373

Max Phase: Preclinical

Molecular Formula: C11H9N5S2

Molecular Weight: 275.36

Molecule Type: Small molecule

Representations

Canonical SMILES:  Nc1nc(-c2nnc(S)n2-c2ccccc2)cs1

Standard InChI:  InChI=1S/C11H9N5S2/c12-10-13-8(6-18-10)9-14-15-11(17)16(9)7-4-2-1-3-5-7/h1-6H,(H2,12,13)(H,15,17)

Standard InChI Key:  GSPRIWRZXCKHOT-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: 275.36

Molecular Weight (Monoisotopic): 275.0299

AlogP: 2.26

#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: 7.68

CX Basic pKa: 3.11

CX LogP: 2.48

CX LogD: 2.30

Aromatic Rings: 3

Heavy Atoms: 18

QED Weighted: 0.70

Np Likeness Score: -2.22

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