3,3,20,20-Tetramethyl-docosanedioic acid

ID: ALA64929

Chembl Id: CHEMBL64929

PubChem CID: 14614317

Max Phase: Preclinical

Molecular Formula: C26H50O4

Molecular Weight: 426.68

Molecule Type: Small molecule

Names and Identifiers

Synonyms: 3,3,20,20-Tetramethyl-Docosanedioic Acid | CHEMBL64929|3,3,20,20-Tetramethyl-docosanedioic acid|BDBM50018565

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

Standard InChI:  InChI=1S/C26H50O4/c1-25(2,21-23(27)28)19-17-15-13-11-9-7-5-6-8-10-12-14-16-18-20-26(3,4)22-24(29)30/h5-22H2,1-4H3,(H,27,28)(H,29,30)

Standard InChI Key:  KYNVVGPJSSNATJ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA64929

   3,3,20,20-Tetramethyl-docosanedioic 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: 426.68

Molecular Weight (Monoisotopic): 426.3709

AlogP: 8.23

#Rotatable Bonds: 21

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: 8.78

CX LogD: 4.11

Aromatic Rings: ┄

Heavy Atoms: 30

QED Weighted: 0.18

Np Likeness Score: 0.28

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