(Z)-2-hydroxy-6-(tridec-8-en-1-yl)benzoic acid

ID: ALA4589399

Chembl Id: CHEMBL4589399

Cas Number: 88640-88-4

PubChem CID: 13845890

Max Phase: Preclinical

Molecular Formula: C20H30O3

Molecular Weight: 318.46

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCCC/C=C\CCCCCCCc1cccc(O)c1C(=O)O

Standard InChI:  InChI=1S/C20H30O3/c1-2-3-4-5-6-7-8-9-10-11-12-14-17-15-13-16-18(21)19(17)20(22)23/h5-6,13,15-16,21H,2-4,7-12,14H2,1H3,(H,22,23)/b6-5-

Standard InChI Key:  VTTMIYITDPUEFZ-WAYWQWQTSA-N

Alternative Forms

1. Parent:

   

   ALA4589399

   Benzoic acid, 2-hydroxy-6-(8-tridecenyl)-, (Z)-

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: 318.46

Molecular Weight (Monoisotopic): 318.2195

AlogP: 5.72

#Rotatable Bonds: 12

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: 7.46

CX LogD: 3.96

Aromatic Rings: 1

Heavy Atoms: 23

QED Weighted: 0.38

Np Likeness Score: 1.07

References

1. 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]

Source

Source(1):

• Scientific Literature