3,3,14,14-Tetraphenyl-hexadecanedioic acid

ID: ALA291349

Chembl Id: CHEMBL291349

PubChem CID: 14614335

Max Phase: Preclinical

Molecular Formula: C40H46O4

Molecular Weight: 590.80

Molecule Type: Small molecule

Names and Identifiers

Synonyms: 3,3,14,14-Tetraphenyl-Hexadecanedioic Acid | CHEMBL291349|SCHEMBL5524317|ZHNHHDJUKFLIMS-UHFFFAOYSA-N|3,3,14,14-Tetraphenyl-hexadecanedioic acid|3,3,14,14-tetraphenylhexadecane-1,16-dioic acid

Canonical SMILES:  O=C(O)CC(CCCCCCCCCCC(CC(=O)O)(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1

Standard InChI:  InChI=1S/C40H46O4/c41-37(42)31-39(33-21-11-7-12-22-33,34-23-13-8-14-24-34)29-19-5-3-1-2-4-6-20-30-40(32-38(43)44,35-25-15-9-16-26-35)36-27-17-10-18-28-36/h7-18,21-28H,1-6,19-20,29-32H2,(H,41,42)(H,43,44)

Standard InChI Key:  ZHNHHDJUKFLIMS-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA291349

   3,3,14,14-Tetraphenyl-hexadecanedioic 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: 590.80

Molecular Weight (Monoisotopic): 590.3396

AlogP: 9.81

#Rotatable Bonds: 19

Polar Surface Area: 74.60

Molecular Species: ACID

HBA: 2

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 4.49

CX Basic pKa: ┄

CX LogP: 10.65

CX LogD: 5.53

Aromatic Rings: 4

Heavy Atoms: 44

QED Weighted: 0.11

Np Likeness Score: 0.10

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