ID: ALA4638822

Max Phase: Preclinical

Molecular Formula: C15H14O3

Molecular Weight: 242.27

Molecule Type: Unknown

Representations

Canonical SMILES:  COC(=O)c1ccc(COc2ccccc2)cc1

Standard InChI:  InChI=1S/C15H14O3/c1-17-15(16)13-9-7-12(8-10-13)11-18-14-5-3-2-4-6-14/h2-10H,11H2,1H3

Standard InChI Key:  XROIZJPDWNZPCB-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: 242.27

Molecular Weight (Monoisotopic): 242.0943

AlogP: 3.05

#Rotatable Bonds: 4

Polar Surface Area: 35.53

Molecular Species: NEUTRAL

HBA: 3

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 3.54

CX LogD: 3.54

Aromatic Rings: 2

Heavy Atoms: 18

QED Weighted: 0.77

Np Likeness Score: -0.61

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