(2E,4E,6Z,8E)-7-isopropyl-3-methyl-9-(2,6,6-trimethylcyclohex-1-enyl)nona-2,4,6,8-tetraenal

ID: ALA1765584

Chembl Id: CHEMBL1765584

PubChem CID: 52937180

Max Phase: Preclinical

Molecular Formula: C22H32O

Molecular Weight: 312.50

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C22H32O/c1-17(2)20(11-7-9-18(3)14-16-23)12-13-21-19(4)10-8-15-22(21,5)6/h7,9,11-14,16-17H,8,10,15H2,1-6H3/b9-7+,13-12+,18-14+,20-11+

Standard InChI Key:  ZGYWSXPTARMAPH-XBXBTWRXSA-N

Alternative Forms

1. Parent:

   

   ALA1765584

   (2E,4E,6Z,8E)-3-methyl-7-propan-2-yl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenal

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: 312.50

Molecular Weight (Monoisotopic): 312.2453

AlogP: 6.35

#Rotatable Bonds: 6

Polar Surface Area: 17.07

Molecular Species: NEUTRAL

HBA: 1

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 1

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 5.59

CX LogD: 5.59

Aromatic Rings: ┄

Heavy Atoms: 23

QED Weighted: 0.32

Np Likeness Score: 2.36

References

1. deGrip WJ, Bovee-Geurts PH, Wang Y, Verhoeven MA, Lugtenburg J..  (2011)  Cyclopropyl and isopropyl derivatives of 11-cis and 9-cis retinals at C-9 and C-13: subtle steric differences with major effects on ligand efficacy in rhodopsin.,  74  (3): [PMID:21309593] [10.1021/np100744v]

Source

Source(1):

• Scientific Literature