2-hydroxy-5-pentadecylbenzoic acid

ID: ALA3735420

Chembl Id: CHEMBL3735420

PubChem CID: 101976957

Max Phase: Preclinical

Molecular Formula: C22H36O3

Molecular Weight: 348.53

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCCCCCCCCCCCCCCc1ccc(O)c(C(=O)O)c1

Standard InChI:  InChI=1S/C22H36O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-16-17-21(23)20(18-19)22(24)25/h16-18,23H,2-15H2,1H3,(H,24,25)

Standard InChI Key:  HOJWZZOJSIUNDO-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3735420

   2-Hydroxy-5-pentadecylbenzoic acid

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: 348.53

Molecular Weight (Monoisotopic): 348.2664

AlogP: 6.72

#Rotatable Bonds: 15

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: 2.78

CX Basic pKa: ┄

CX LogP: 8.71

CX LogD: 5.22

Aromatic Rings: 1

Heavy Atoms: 25

QED Weighted: 0.35

Np Likeness Score: 0.27

References

1. Wapenaar H, van der Wouden PE, Groves MR, Rotili D, Mai A, Dekker FJ..  (2015)  Enzyme kinetics and inhibition of histone acetyltransferase KAT8.,  105  [PMID:26505788] [10.1016/j.ejmech.2015.10.016]

2. 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