ID: ALA2314493

Max Phase: Preclinical

Molecular Formula: C29H24O8

Molecular Weight: 500.50

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(=O)Oc1cccc2c1C(=O)c1c(OC(C)=O)cc(C(=O)Oc3cc(C)ccc3C(C)C)cc1C2=O

Standard InChI:  InChI=1S/C29H24O8/c1-14(2)19-10-9-15(3)11-23(19)37-29(34)18-12-21-26(24(13-18)36-17(5)31)28(33)25-20(27(21)32)7-6-8-22(25)35-16(4)30/h6-14H,1-5H3

Standard InChI Key:  AQBBEAKWGRUZBY-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: 500.50

Molecular Weight (Monoisotopic): 500.1471

AlogP: 4.96

#Rotatable Bonds: 5

Polar Surface Area: 113.04

Molecular Species: NEUTRAL

HBA: 8

HBD: 0

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa:

CX LogP: 5.55

CX LogD: 5.55

Aromatic Rings: 3

Heavy Atoms: 37

QED Weighted: 0.28

Np Likeness Score: 0.31

References

1. Dhaneshwar S, Patel V, Patil D, Meena G..  (2013)  Studies on synthesis, stability, release and pharmacodynamic profile of a novel diacerein-thymol prodrug.,  23  (1): [PMID:23218603] [10.1016/j.bmcl.2012.11.016]

Source

Source(1):

• Scientific Literature