ID: ALA1938638

Max Phase: Preclinical

Molecular Formula: C24H30O8

Molecular Weight: 446.50

Molecule Type: Small molecule

Representations

Canonical SMILES:  CO[C@]1(C)O[C@H]2[C@@H](OC/C=C/c3ccccc3)C=C(COC(C)=O)C(=O)[C@@H]2O[C@@]1(C)OC

Standard InChI:  InChI=1S/C24H30O8/c1-16(25)30-15-18-14-19(29-13-9-12-17-10-7-6-8-11-17)21-22(20(18)26)32-24(3,28-5)23(2,27-4)31-21/h6-12,14,19,21-22H,13,15H2,1-5H3/b12-9+/t19-,21-,22-,23+,24+/m0/s1

Standard InChI Key:  JJMVBBNINKLBBR-XCZAVDOLSA-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: 446.50

Molecular Weight (Monoisotopic): 446.1941

AlogP: 2.67

#Rotatable Bonds: 8

Polar Surface Area: 89.52

Molecular Species: NEUTRAL

HBA: 8

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 3.32

CX LogD: 3.32

Aromatic Rings: 1

Heavy Atoms: 32

QED Weighted: 0.56

Np Likeness Score: 1.35

References

1. Wang CH, Wu HT, Cheng HM, Yen TJ, Lu IH, Chang HC, Jao SC, Shing TK, Li WS..  (2011)  Inhibition of glutathione S-transferase M1 by new gabosine analogues is essential for overcoming cisplatin resistance in lung cancer cells.,  54  (24): [PMID:22085405] [10.1021/jm201131n]

Source

Source(1):

• Scientific Literature