ID: ALA551768

Max Phase: Preclinical

Molecular Formula: C14H12ClN3OS2

Molecular Weight: 337.86

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCc1sc2nc(N)[nH]c(=O)c2c1Sc1ccccc1Cl

Standard InChI:  InChI=1S/C14H12ClN3OS2/c1-2-8-11(20-9-6-4-3-5-7(9)15)10-12(19)17-14(16)18-13(10)21-8/h3-6H,2H2,1H3,(H3,16,17,18,19)

Standard InChI Key:  BEYHYOYOCMIKPU-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: 337.86

Molecular Weight (Monoisotopic): 337.0110

AlogP: 3.93

#Rotatable Bonds: 3

Polar Surface Area: 71.77

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 10.90

CX Basic pKa: 1.96

CX LogP: 4.33

CX LogD: 4.33

Aromatic Rings: 3

Heavy Atoms: 21

QED Weighted: 0.76

Np Likeness Score: -1.50

References

1. Gangjee A, Li W, Kisliuk RL, Cody V, Pace J, Piraino J, Makin J..  (2009)  Design, synthesis, and X-ray crystal structure of classical and nonclassical 2-amino-4-oxo-5-substituted-6-ethylthieno[2,3-d]pyrimidines as dual thymidylate synthase and dihydrofolate reductase inhibitors and as potential antitumor agents.,  52  (15): [PMID:19719239] [10.1021/jm900490a]

Source

Source(1):

• Scientific Literature