6-Undecylsalicylic acid

ID: ALA4451281

Chembl Id: CHEMBL4451281

PubChem CID: 10946274

Max Phase: Preclinical

Molecular Formula: C18H28O3

Molecular Weight: 292.42

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCCCCCCCCCCc1cccc(O)c1C(=O)O

Standard InChI:  InChI=1S/C18H28O3/c1-2-3-4-5-6-7-8-9-10-12-15-13-11-14-16(19)17(15)18(20)21/h11,13-14,19H,2-10,12H2,1H3,(H,20,21)

Standard InChI Key:  KWYIZCAVXFLWSZ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4451281

   Kwyizcavxflwsz-uhfffaoysa-

Molecule Features

Natural Product: Yes

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: 292.42

Molecular Weight (Monoisotopic): 292.2038

AlogP: 5.16

#Rotatable Bonds: 11

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: 6.94

CX LogD: 3.43

Aromatic Rings: 1

Heavy Atoms: 21

QED Weighted: 0.55

Np Likeness Score: 0.61

References

1.  (2018)  Inhibitors of sox18 protein activity for treating angiogenesis- and/or lymphangiogenesis-related diseases, 

2. Gény C, Rivière G, Bignon J, Birlirakis N, Guittet E, Awang K, Litaudon M, Roussi F, Dumontet V..  (2016)  Anacardic Acids from Knema hookeriana as Modulators of Bcl-xL/Bak and Mcl-1/Bid Interactions.,  79  (4): [PMID:27008174] [10.1021/acs.jnatprod.5b00915]

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(2):

• Scientific Literature
• Patent Bioactivity Data