(2E,4E,6E)-8-[3-Ethyl-2-isopropyl-cyclohex-2-en-(E)-ylidene]-3,7-dimethyl-octa-2,4,6-trienoic acid

ID: ALA2111557

Chembl Id: CHEMBL2111557

PubChem CID: 71450815

Max Phase: Preclinical

Molecular Formula: C23H32O2

Molecular Weight: 340.51

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  C/C=C(/C=C/C=C/C=C(C)\C=C1/CCCC(CC)=C1C(C)C)C(=O)O

Standard InChI:  InChI=1S/C23H32O2/c1-6-19-14-11-15-21(22(19)17(3)4)16-18(5)12-9-8-10-13-20(7-2)23(24)25/h7-10,12-13,16-17H,6,11,14-15H2,1-5H3,(H,24,25)/b9-8+,13-10+,18-12-,20-7-,21-16+

Standard InChI Key:  KRRKCGFSBZNROB-YRHBRCDZSA-N

Alternative Forms

1. Parent:

   

   ALA2111557

   (2Z,3E,5E,7Z,9E)-2-ethylidene-9-(3-ethyl-2-propan-2-ylcyclohex-2-en-1-ylidene)-8-methylnona-3,5,7-trienoic 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: 340.51

Molecular Weight (Monoisotopic): 340.2402

AlogP: 6.55

#Rotatable Bonds: 7

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: 4.60

CX Basic pKa: ┄

CX LogP: 6.08

CX LogD: 3.35

Aromatic Rings: ┄

Heavy Atoms: 25

QED Weighted: 0.42

Np Likeness Score: 1.52

References

1. Alam M, Zhestkov V, Sani BP, Venepally P, Levin AA, Kazmer S, Li E, Norris AW, Zhang XK, Lee MO..  (1995)  Conformationally defined 6-s-trans-retinoic acid analogs. 2. Selective agonists for nuclear receptor binding and transcriptional activity.,  38  (13): [PMID:7608895] [10.1021/jm00013a006]

2. Alam M, Zhestkov V, Sani BP, Venepally P, Levin AA, Kazmer S, Li E, Norris AW, Zhang XK, Lee MO..  (1995)  Conformationally defined 6-s-trans-retinoic acid analogs. 2. Selective agonists for nuclear receptor binding and transcriptional activity.,  38  (13): [PMID:7608895] [10.1021/jm00013a006]

Source

Source(1):

• Scientific Literature