2-hydroxy-3-tridecylbenzoic acid

ID: ALA4756645

Chembl Id: CHEMBL4756645

PubChem CID: 66660148

Max Phase: Preclinical

Molecular Formula: C20H32O3

Molecular Weight: 320.47

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCCCCCCCCCCCCc1cccc(C(=O)O)c1O

Standard InChI:  InChI=1S/C20H32O3/c1-2-3-4-5-6-7-8-9-10-11-12-14-17-15-13-16-18(19(17)21)20(22)23/h13,15-16,21H,2-12,14H2,1H3,(H,22,23)

Standard InChI Key:  SGEOCQUXLUVNOU-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4756645

   2-Hydroxy-3-tridecylbenzoic 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: 320.47

Molecular Weight (Monoisotopic): 320.2351

AlogP: 5.94

#Rotatable Bonds: 13

Polar Surface Area: 57.53

Molecular Species: ACID

HBA: 2

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 3

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 2.79

CX Basic pKa: ┄

CX LogP: 7.83

CX LogD: 4.33

Aromatic Rings: 1

Heavy Atoms: 23

QED Weighted: 0.44

Np Likeness Score: 0.43

References

1. Brackett CM,García-Casas A,Castillo-Lluva S,Blagg BSJ.  (2020)  Synthesis and Evaluation of Ginkgolic Acid Derivatives as SUMOylation Inhibitors.,  11  (11): [PMID:33214832] [10.1021/acsmedchemlett.0c00353]

Source

Source(1):

• Scientific Literature