ID: ALA163467

Max Phase: Preclinical

Molecular Formula: C16H11ClO4

Molecular Weight: 302.71

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1c(-c2ccc(O)cc2)oc2cc(Cl)ccc2c1=O

Standard InChI:  InChI=1S/C16H11ClO4/c1-20-16-14(19)12-7-4-10(17)8-13(12)21-15(16)9-2-5-11(18)6-3-9/h2-8,18H,1H3

Standard InChI Key:  PZAXKBYPGZOMEQ-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: 302.71

Molecular Weight (Monoisotopic): 302.0346

AlogP: 3.83

#Rotatable Bonds: 2

Polar Surface Area: 59.67

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 8.55

CX Basic pKa:

CX LogP: 3.13

CX LogD: 3.10

Aromatic Rings: 3

Heavy Atoms: 21

QED Weighted: 0.78

Np Likeness Score: 0.45

References

1. De Meyer N, Haemers A, Mishra L, Pandey HK, Pieters LA, Vanden Berghe DA, Vlietinck AJ..  (1991)  4'-Hydroxy-3-methoxyflavones with potent antipicornavirus activity.,  34  (2): [PMID:1847431] [10.1021/jm00106a039]

2. Venkateswararao E, Son MJ, Sharma N, Manickam M, Boggu P, Kim YH, Woo SH, Jung SH..  (2015)  Exploration of Pharmacophore in Chrysosplenol C as Activator in Ventricular Myocyte Contraction.,  6  (7): [PMID:26191362] [10.1021/acsmedchemlett.5b00043]

Source

Source(1):

• Scientific Literature