ID: ALA4638799

Max Phase: Preclinical

Molecular Formula: C15H14O2S

Molecular Weight: 258.34

Molecule Type: Unknown

Representations

Canonical SMILES:  COC(=O)c1cccc(CSc2ccccc2)c1

Standard InChI:  InChI=1S/C15H14O2S/c1-17-15(16)13-7-5-6-12(10-13)11-18-14-8-3-2-4-9-14/h2-10H,11H2,1H3

Standard InChI Key:  URECULOMFFFPEL-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 258.34

Molecular Weight (Monoisotopic): 258.0715

AlogP: 3.77

#Rotatable Bonds: 4

Polar Surface Area: 26.30

Molecular Species:

HBA: 3

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 2

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 4.23

CX LogD: 4.23

Aromatic Rings: 2

Heavy Atoms: 18

QED Weighted: 0.62

Np Likeness Score: -1.20

References

1. Kronenberger T, Ferreira GM, de Souza ADF, da Silva Santos S, Poso A, Ribeiro JA, Tavares MT, Pavan FR, Trossini GHG, Dias MVB, Parise-Filho R..  (2020)  Design, synthesis and biological activity of novel substituted 3-benzoic acid derivatives as MtDHFR inhibitors.,  28  (15): [PMID:32631571] [10.1016/j.bmc.2020.115600]

Source

Source(1):

• Scientific Literature