4-O-decyl-gabosine D

ID: ALA1938641

Chembl Id: CHEMBL1938641

Max Phase: Preclinical

Molecular Formula: C19H32O6

Molecular Weight: 356.46

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCCCCCCCCCO[C@H]1C=C(COC(C)=O)C(=O)[C@H](O)[C@H]1O

Standard InChI:  InChI=1S/C19H32O6/c1-3-4-5-6-7-8-9-10-11-24-16-12-15(13-25-14(2)20)17(21)19(23)18(16)22/h12,16,18-19,22-23H,3-11,13H2,1-2H3/t16-,18-,19-/m0/s1

Standard InChI Key:  OVELKYFJTHHGDH-WDSOQIARSA-N

Alternative Forms

1. Parent:

   

   ALA1938641

   ---

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

Calculated Properties

Molecular Weight: 356.46

Molecular Weight (Monoisotopic): 356.2199

AlogP: 2.31

#Rotatable Bonds: 12

Polar Surface Area: 93.06

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 12.24

CX Basic pKa: ┄

CX LogP: 2.81

CX LogD: 2.81

Aromatic Rings: ┄

Heavy Atoms: 25

QED Weighted: 0.41

Np Likeness Score: 1.33

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