ID: ALA2414365

Max Phase: Preclinical

Molecular Formula: C17H17N5O4S2

Molecular Weight: 419.49

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1ccc(-n2c(S)nnc2-c2csc(N(C(C)=O)C(C)=O)n2)c(OC)c1

Standard InChI:  InChI=1S/C17H17N5O4S2/c1-9(23)21(10(2)24)17-18-12(8-28-17)15-19-20-16(27)22(15)13-6-5-11(25-3)7-14(13)26-4/h5-8H,1-4H3,(H,20,27)

Standard InChI Key:  RRXWARHMFMEOID-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: 419.49

Molecular Weight (Monoisotopic): 419.0722

AlogP: 2.60

#Rotatable Bonds: 5

Polar Surface Area: 99.44

Molecular Species: NEUTRAL

HBA: 10

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 9

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 7.34

CX Basic pKa: 0.23

CX LogP: 1.86

CX LogD: 1.55

Aromatic Rings: 3

Heavy Atoms: 28

QED Weighted: 0.63

Np Likeness Score: -1.59

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