ID: ALA2064284

Max Phase: Preclinical

Molecular Formula: C31H24O9

Molecular Weight: 540.52

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1ccc2cc(C(C)C(=O)OCCOC(=O)c3cc(O)c4c(c3)C(=O)c3cccc(O)c3C4=O)ccc2c1

Standard InChI:  InChI=1S/C31H24O9/c1-16(17-6-7-19-13-21(38-2)9-8-18(19)12-17)30(36)39-10-11-40-31(37)20-14-23-27(25(33)15-20)29(35)26-22(28(23)34)4-3-5-24(26)32/h3-9,12-16,32-33H,10-11H2,1-2H3

Standard InChI Key:  ZXEFBDPCKSQMFW-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: 540.52

Molecular Weight (Monoisotopic): 540.1420

AlogP: 4.54

#Rotatable Bonds: 7

Polar Surface Area: 136.43

Molecular Species: NEUTRAL

HBA: 9

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 7.69

CX Basic pKa:

CX LogP: 6.58

CX LogD: 6.38

Aromatic Rings: 4

Heavy Atoms: 40

QED Weighted: 0.23

Np Likeness Score: 0.40

References

1. Cai J, Duan Y, Yu J, Chen J, Chao M, Ji M..  (2012)  Bone-targeting glycol and NSAIDS ester prodrugs of rhein: synthesis, hydroxyapatite affinity, stability, anti-inflammatory, ulcerogenicity index and pharmacokinetics studies.,  55  [PMID:22901311] [10.1016/j.ejmech.2012.07.053]

Source

Source(1):

• Scientific Literature