6-[4-(5-Carboxy-4,4-dimethyl-pentyl)-cyclohexyl]-3,3-dimethyl-hexanoic acid

ID: ALA64264

Chembl Id: CHEMBL64264

PubChem CID: 13592670

Max Phase: Preclinical

Molecular Formula: C22H40O4

Molecular Weight: 368.56

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(C)(CCCC1CCC(CCCC(C)(C)CC(=O)O)CC1)CC(=O)O

Standard InChI:  InChI=1S/C22H40O4/c1-21(2,15-19(23)24)13-5-7-17-9-11-18(12-10-17)8-6-14-22(3,4)16-20(25)26/h17-18H,5-16H2,1-4H3,(H,23,24)(H,25,26)

Standard InChI Key:  XKOFVFZHMDRAJS-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA64264

   6-[4-(5-Carboxy-4,4-dimethylpentyl)cyclohexyl]-3,3-dimethylhexanoic 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: 368.56

Molecular Weight (Monoisotopic): 368.2927

AlogP: 6.14

#Rotatable Bonds: 12

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: 4.73

CX Basic pKa: ┄

CX LogP: 6.22

CX LogD: 1.54

Aromatic Rings: ┄

Heavy Atoms: 26

QED Weighted: 0.43

Np Likeness Score: 0.42

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