3,3,16,16-Tetramethyl-octadecanedioic acid

ID: ALA65975

Chembl Id: CHEMBL65975

PubChem CID: 11523584

Max Phase: Preclinical

Molecular Formula: C22H42O4

Molecular Weight: 370.57

Molecule Type: Small molecule

Names and Identifiers

Synonyms: 3,3,16,16-Tetramethyl-Octadecanedioic Acid | CHEMBL65975|3,3,16,16-Tetramethyl-octadecanedioic acid|SCHEMBL1832938|BDBM50018564

Canonical SMILES:  CC(C)(CCCCCCCCCCCCC(C)(C)CC(=O)O)CC(=O)O

Standard InChI:  InChI=1S/C22H42O4/c1-21(2,17-19(23)24)15-13-11-9-7-5-6-8-10-12-14-16-22(3,4)18-20(25)26/h5-18H2,1-4H3,(H,23,24)(H,25,26)

Standard InChI Key:  ALPCCMYAJZAWAO-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA65975

   3,3,16,16-Tetramethyl-octadecanedioic 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: 370.57

Molecular Weight (Monoisotopic): 370.3083

AlogP: 6.67

#Rotatable Bonds: 17

Polar Surface Area: 74.60

Molecular Species: ACID

HBA: 2

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 4.74

CX Basic pKa: ┄

CX LogP: 7.00

CX LogD: 2.33

Aromatic Rings: ┄

Heavy Atoms: 26

QED Weighted: 0.28

Np Likeness Score: 0.33

References

1. Bar-Tana J, Ben-Shoshan S, Blum J, Migron Y, Hertz R, Pill J, Rose-Khan G, Witte EC..  (1989)  Synthesis and hypolipidemic and antidiabetogenic activities of beta,beta,beta',beta'-tetrasubstituted, long-chain dioic acids.,  32  (9): [PMID:2788743] [10.1021/jm00129a010]

Source

Source(1):

• Scientific Literature