ID: ALA2064282

Max Phase: Preclinical

Molecular Formula: C34H36O10

Molecular Weight: 604.65

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(C)Cc1ccc(C(C)C(=O)OCCOCCOCCOC(=O)c2cc(O)c3c(c2)C(=O)c2cccc(O)c2C3=O)cc1

Standard InChI:  InChI=1S/C34H36O10/c1-20(2)17-22-7-9-23(10-8-22)21(3)33(39)43-15-13-41-11-12-42-14-16-44-34(40)24-18-26-30(28(36)19-24)32(38)29-25(31(26)37)5-4-6-27(29)35/h4-10,18-21,35-36H,11-17H2,1-3H3

Standard InChI Key:  JCZKDKSPKPKWOI-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: 604.65

Molecular Weight (Monoisotopic): 604.2308

AlogP: 4.61

#Rotatable Bonds: 14

Polar Surface Area: 145.66

Molecular Species: NEUTRAL

HBA: 10

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 10

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 7.69

CX Basic pKa:

CX LogP: 7.34

CX LogD: 7.15

Aromatic Rings: 3

Heavy Atoms: 44

QED Weighted: 0.15

Np Likeness Score: 0.33

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