2-Hydroxy-6-(13-methyl-pentadecyl)-benzoic acid

ID: ALA34634

Chembl Id: CHEMBL34634

PubChem CID: 14262510

Max Phase: Preclinical

Molecular Formula: C23H38O3

Molecular Weight: 362.55

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCC(C)CCCCCCCCCCCCc1cccc(O)c1C(=O)O

Standard InChI:  InChI=1S/C23H38O3/c1-3-19(2)15-12-10-8-6-4-5-7-9-11-13-16-20-17-14-18-21(24)22(20)23(25)26/h14,17-19,24H,3-13,15-16H2,1-2H3,(H,25,26)

Standard InChI Key:  HTRXHLGQLRRIRG-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA34634

   2-Hydroxy-6-(13-methylpentadecyl)benzoic 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: 362.55

Molecular Weight (Monoisotopic): 362.2821

AlogP: 6.97

#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: 2.64

CX Basic pKa: ┄

CX LogP: 9.00

CX LogD: 5.50

Aromatic Rings: 1

Heavy Atoms: 26

QED Weighted: 0.33

Np Likeness Score: 0.77

References

1. Hird NW, Milner PH.  (1994)  Synthesis and -lactamase inhibition of anacardic acids and their analogues,  4  (12): [10.1016/S0960-894X(01)80506-0]

Source

Source(1):

• Scientific Literature