(9S,12S,13S)-9,12,13-trihydroxyoctadec-10-enoic acid

ID: ALA4436085

Chembl Id: CHEMBL4436085

Cas Number: 97134-11-7

PubChem CID: 9858729

Max Phase: Preclinical

Molecular Formula: C18H34O5

Molecular Weight: 330.47

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCCCC[C@H](O)[C@@H](O)/C=C/[C@@H](O)CCCCCCCC(=O)O

Standard InChI:  InChI=1S/C18H34O5/c1-2-3-7-11-16(20)17(21)14-13-15(19)10-8-5-4-6-9-12-18(22)23/h13-17,19-21H,2-12H2,1H3,(H,22,23)/b14-13+/t15-,16-,17-/m0/s1

Standard InChI Key:  MDIUMSLCYIJBQC-MVFSOIOZSA-N

Alternative Forms

1. Parent:

   

   ALA4436085

   Pinellic acid

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 330.47

Molecular Weight (Monoisotopic): 330.2406

AlogP: 3.02

#Rotatable Bonds: 15

Polar Surface Area: 97.99

Molecular Species: ACID

HBA: 4

HBD: 4

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 4

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 4.68

CX Basic pKa: ┄

CX LogP: 3.25

CX LogD: 0.59

Aromatic Rings: ┄

Heavy Atoms: 23

QED Weighted: 0.27

Np Likeness Score: 1.68

References

1. Liang X, Wu Q, Luan S, Yin Z, He C, Yin L, Zou Y, Yuan Z, Li L, Song X, He M, Lv C, Zhang W..  (2019)  A comprehensive review of topoisomerase inhibitors as anticancer agents in the past decade.,  171  [PMID:30917303] [10.1016/j.ejmech.2019.03.034]

Source

Source(1):

• Scientific Literature