(E)-2-hydroxy-6-(tridec-1-en-1-yl)benzoic acid

ID: ALA4751703

Chembl Id: CHEMBL4751703

PubChem CID: 162652507

Max Phase: Preclinical

Molecular Formula: C20H30O3

Molecular Weight: 318.46

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCCCCCCCCCC/C=C/c1cccc(O)c1C(=O)O

Standard InChI:  InChI=1S/C20H30O3/c1-2-3-4-5-6-7-8-9-10-11-12-14-17-15-13-16-18(21)19(17)20(22)23/h12-16,21H,2-11H2,1H3,(H,22,23)/b14-12+

Standard InChI Key:  UJXVOXJVVBSHRC-WYMLVPIESA-N

Alternative Forms

1. Parent:

   

   ALA4751703

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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: 318.46

Molecular Weight (Monoisotopic): 318.2195

AlogP: 6.02

#Rotatable Bonds: 12

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: 2.52

CX Basic pKa: ┄

CX LogP: 7.55

CX LogD: 4.04

Aromatic Rings: 1

Heavy Atoms: 23

QED Weighted: 0.46

Np Likeness Score: 0.87

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