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

ID: ALA1765588

Chembl Id: CHEMBL1765588

PubChem CID: 21593722

Max Phase: Preclinical

Molecular Formula: C22H30O

Molecular Weight: 310.48

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC1=CCCC(C)(C)C1/C=C/C(=C/C=C\C(C)=C\C=O)C1CC1

Standard InChI:  InChI=1S/C22H30O/c1-17(14-16-23)7-5-9-19(20-10-11-20)12-13-21-18(2)8-6-15-22(21,3)4/h5,7-9,12-14,16,20-21H,6,10-11,15H2,1-4H3/b7-5-,13-12+,17-14+,19-9-

Standard InChI Key:  UCILZFFUMBDFRC-QQKIIDFWSA-N

Alternative Forms

1. Parent:

   

   ALA1765588

   (2E,4Z,6E,8E)-7-cyclopropyl-3-methyl-9-(2,6,6-trimethylcyclohex-2-en-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: 310.48

Molecular Weight (Monoisotopic): 310.2297

AlogP: 5.96

#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: 5.17

CX LogD: 5.17

Aromatic Rings: ┄

Heavy Atoms: 23

QED Weighted: 0.26

Np Likeness Score: 2.57

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