2-[4-Methyl-6-(2,6,6-trimethyl-cyclohex-1-enyl)-hexa-1,3,5-trienyl]-benzoic acid

ID: ALA154830

Chembl Id: CHEMBL154830

PubChem CID: 20273317

Max Phase: Preclinical

Molecular Formula: C23H28O2

Molecular Weight: 336.48

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC1=C(/C=C/C(C)=C/C=C/c2ccccc2C(=O)O)C(C)(C)CCC1

Standard InChI:  InChI=1S/C23H28O2/c1-17(14-15-21-18(2)10-8-16-23(21,3)4)9-7-12-19-11-5-6-13-20(19)22(24)25/h5-7,9,11-15H,8,10,16H2,1-4H3,(H,24,25)/b12-7+,15-14+,17-9+

Standard InChI Key:  QSYOQANFSIMMJR-CELLILHISA-N

Alternative Forms

1. Parent:

   

   ALA154830

   2-[(1E,3E,5E)-4-methyl-6-(2,6,6-trimethylcyclohexen-1-yl)hexa-1,3,5-trienyl]benzoic 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: 336.48

Molecular Weight (Monoisotopic): 336.2089

AlogP: 6.43

#Rotatable Bonds: 5

Polar Surface Area: 37.30

Molecular Species: ACID

HBA: 1

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 2

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 3.78

CX Basic pKa: ┄

CX LogP: 6.08

CX LogD: 2.81

Aromatic Rings: 1

Heavy Atoms: 25

QED Weighted: 0.63

Np Likeness Score: 1.38

References

1. Dawson MI, Hobbs PD, Chan RL, Chao WR, Fung VA..  (1981)  Aromatic retinoic acid analogues. Synthesis and pharmacological activity.,  24  (5): [PMID:7241516] [10.1021/jm00137a019]

Source

Source(1):

• Scientific Literature