ID: ALA2414364

Max Phase: Preclinical

Molecular Formula: C16H15N5O3S2

Molecular Weight: 389.46

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1ccc(-n2c(S)nnc2-c2csc(N(C(C)=O)C(C)=O)n2)cc1

Standard InChI:  InChI=1S/C16H15N5O3S2/c1-9(22)20(10(2)23)16-17-13(8-26-16)14-18-19-15(25)21(14)11-4-6-12(24-3)7-5-11/h4-8H,1-3H3,(H,19,25)

Standard InChI Key:  ZQUCRTOPWQUGSQ-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: 389.46

Molecular Weight (Monoisotopic): 389.0616

AlogP: 2.59

#Rotatable Bonds: 4

Polar Surface Area: 90.21

Molecular Species: NEUTRAL

HBA: 9

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 7.38

CX Basic pKa: 0.27

CX LogP: 2.02

CX LogD: 1.72

Aromatic Rings: 3

Heavy Atoms: 26

QED Weighted: 0.69

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