ID: ALA1366415

Max Phase: Preclinical

Molecular Formula: C24H18O5

Molecular Weight: 386.40

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1c(OC(C(=O)O)c2ccccc2)ccc2c(-c3ccccc3)cc(=O)oc12

Standard InChI:  InChI=1S/C24H18O5/c1-15-20(28-23(24(26)27)17-10-6-3-7-11-17)13-12-18-19(14-21(25)29-22(15)18)16-8-4-2-5-9-16/h2-14,23H,1H3,(H,26,27)

Standard InChI Key:  BGEVOTWGOHBDHG-UHFFFAOYSA-N

Molecule Features

Natural Product: Yes

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: 386.40

Molecular Weight (Monoisotopic): 386.1154

AlogP: 4.97

#Rotatable Bonds: 5

Polar Surface Area: 76.74

Molecular Species: ACID

HBA: 4

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 3.26

CX Basic pKa:

CX LogP: 4.99

CX LogD: 1.55

Aromatic Rings: 4

Heavy Atoms: 29

QED Weighted: 0.49

Np Likeness Score: -0.18

References

1. PubChem BioAssay data set, 

2. De Luca L, Morreale F, Christ F, Debyser Z, Ferro S, Gitto R..  (2013)  New scaffolds of natural origin as Integrase-LEDGF/p75 interaction inhibitors: virtual screening and activity assays.,  68  [PMID:23994868] [10.1016/j.ejmech.2013.07.025]

Source

Source(2):

• Scientific Literature
• PubChem BioAssays