ID: ALA33379

Max Phase: Preclinical

Molecular Formula: C15H22O3

Molecular Weight: 250.34

Molecule Type: Small molecule

Representations

Synonyms (1): 6-Octylsalicylic Acid
Synonyms from Alternative Forms(1):

Canonical SMILES:  CCCCCCCCc1cccc(O)c1C(=O)O

Standard InChI:  InChI=1S/C15H22O3/c1-2-3-4-5-6-7-9-12-10-8-11-13(16)14(12)15(17)18/h8,10-11,16H,2-7,9H2,1H3,(H,17,18)

Standard InChI Key:  URXCFPXNCPBEJA-UHFFFAOYSA-N

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

Properties

Molecular Weight: 250.34

Molecular Weight (Monoisotopic): 250.1569

AlogP: 3.99

#Rotatable Bonds: 8

Polar Surface Area: 57.53

Molecular Species: ACID

HBA: 2

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 2.64

CX Basic pKa:

CX LogP: 5.60

CX LogD: 2.10

Aromatic Rings: 1

Heavy Atoms: 18

QED Weighted: 0.69

Np Likeness Score: 0.71

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]

2. Kubo I, Muroi H, Kubo A..  (1994)  Naturally occurring antiacne agents.,  57  (1): [PMID:8158169] [10.1021/np50103a002]

3. 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