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

ID: ALA4788049

Chembl Id: CHEMBL4788049

PubChem CID: 162668834

Max Phase: Preclinical

Molecular Formula: C15H20O3

Molecular Weight: 248.32

Molecule Type: Unknown

Names and Identifiers

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

Standard InChI:  InChI=1S/C15H20O3/c1-2-3-4-5-6-7-9-12-10-8-11-13(16)14(12)15(17)18/h7-11,16H,2-6H2,1H3,(H,17,18)/b9-7+

Standard InChI Key:  LHIPZDAWLRZGBQ-VQHVLOKHSA-N

Alternative Forms

1. Parent:

   

   ALA4788049

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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: 248.32

Molecular Weight (Monoisotopic): 248.1412

AlogP: 4.07

#Rotatable Bonds: 7

Polar Surface Area: 57.53

Molecular Species: ACID

HBA: 2

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 2.52

CX Basic pKa: ┄

CX LogP: 5.32

CX LogD: 1.81

Aromatic Rings: 1

Heavy Atoms: 18

QED Weighted: 0.71

Np Likeness Score: 1.11

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