ID: ALA1632554

Max Phase: Preclinical

Molecular Formula: C15H12O4

Molecular Weight: 256.26

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1ccc(C=O)cc1-c1cc(C=O)ccc1O

Standard InChI:  InChI=1S/C15H12O4/c1-19-15-5-3-11(9-17)7-13(15)12-6-10(8-16)2-4-14(12)18/h2-9,18H,1H3

Standard InChI Key:  URLXQYARPIXQFO-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: 256.26

Molecular Weight (Monoisotopic): 256.0736

AlogP: 2.69

#Rotatable Bonds: 4

Polar Surface Area: 63.60

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 6.82

CX Basic pKa:

CX LogP: 2.58

CX LogD: 1.92

Aromatic Rings: 2

Heavy Atoms: 19

QED Weighted: 0.85

Np Likeness Score: 0.67

References

1. Alvarez G, Aguirre-López B, Varela J, Cabrera M, Merlino A, López GV, Lavaggi ML, Porcal W, Di Maio R, González M, Cerecetto H, Cabrera N, Pérez-Montfort R, de Gómez-Puyou MT, Gómez-Puyou A..  (2010)  Massive screening yields novel and selective Trypanosoma cruzi triosephosphate isomerase dimer-interface-irreversible inhibitors with anti-trypanosomal activity.,  45  (12): [PMID:20889239] [10.1016/j.ejmech.2010.09.034]

Source

Source(1):

• Scientific Literature