ID: ALA2282415

Max Phase: Preclinical

Molecular Formula: C32H34O10

Molecular Weight: 578.61

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1cc(OC)c(C(=O)/C=C/c2cc(OC)c(OC)c(OC)c2)cc1C(=O)/C=C/c1cc(OC)c(OC)c(OC)c1

Standard InChI:  InChI=1S/C32H34O10/c1-35-25-18-26(36-2)22(24(34)12-10-20-15-29(39-5)32(42-8)30(16-20)40-6)17-21(25)23(33)11-9-19-13-27(37-3)31(41-7)28(14-19)38-4/h9-18H,1-8H3/b11-9+,12-10+

Standard InChI Key:  UFCOFVQQQJBZLJ-WGDLNXRISA-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: 578.61

Molecular Weight (Monoisotopic): 578.2152

AlogP: 5.55

#Rotatable Bonds: 14

Polar Surface Area: 107.98

Molecular Species: NEUTRAL

HBA: 10

HBD: 0

#RO5 Violations: 2

HBA (Lipinski): 10

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa:

CX LogP: 4.55

CX LogD: 4.55

Aromatic Rings: 3

Heavy Atoms: 42

QED Weighted: 0.18

Np Likeness Score: 0.16

References

1. Husain A, Ahmad A, Mkhalid IAI, Mishra R, Rashid M.  (2013)  Synthesis and antimicrobial activity of bischalcone derivatives,  22  (4): [10.1007/s00044-012-0137-4]

Source

Source(1):

• Scientific Literature