3,3,18,18-Tetramethyl-icosanedioic acid

ID: ALA66952

Chembl Id: CHEMBL66952

PubChem CID: 14614316

Max Phase: Preclinical

Molecular Formula: C24H46O4

Molecular Weight: 398.63

Molecule Type: Small molecule

Names and Identifiers

Synonyms: 3,3,18,18-Tetramethyl-Icosanedioic Acid | CHEMBL66952|3,3,18,18-Tetramethyl-icosanedioic acid|SCHEMBL5523390|BDBM50018568

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

Standard InChI:  InChI=1S/C24H46O4/c1-23(2,19-21(25)26)17-15-13-11-9-7-5-6-8-10-12-14-16-18-24(3,4)20-22(27)28/h5-20H2,1-4H3,(H,25,26)(H,27,28)

Standard InChI Key:  RQKGSIGQBVSOAD-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA66952

   3,3,18,18-Tetramethyl-icosanedioic 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: 398.63

Molecular Weight (Monoisotopic): 398.3396

AlogP: 7.45

#Rotatable Bonds: 19

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: 7.89

CX LogD: 3.22

Aromatic Rings: ┄

Heavy Atoms: 28

QED Weighted: 0.22

Np Likeness Score: 0.30

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