(2E,4E,6E,8E,10E)-5,9-dimethyl-11-(2,6,6-trimethylcyclohex-1-enyl)undeca-2,4,6,8,10-pentaenal

ID: ALA1952258

Chembl Id: CHEMBL1952258

Cas Number: 6985-27-9

PubChem CID: 5280992

Max Phase: Preclinical

Molecular Formula: C22H30O

Molecular Weight: 310.48

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C22H30O/c1-18(10-6-7-17-23)11-8-12-19(2)14-15-21-20(3)13-9-16-22(21,4)5/h6-8,10-12,14-15,17H,9,13,16H2,1-5H3/b7-6+,11-8+,15-14+,18-10+,19-12+

Standard InChI Key:  NGISIFNAHMKVQR-SSRYJDFZSA-N

Alternative Forms

1. Parent:

   

   ALA1952258

   14'-apo-beta-Carotenal

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: 6.27

#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: 5.38

CX LogD: 5.38

Aromatic Rings: ┄

Heavy Atoms: 23

QED Weighted: 0.32

Np Likeness Score: 2.27

References

1. Kono M, Crouch RK..  (2011)  Probing human red cone opsin activity with retinal analogues.,  74  (3): [PMID:21314100] [10.1021/np100749j]

Source

Source(1):

• Scientific Literature