[2-[4-(1,1-dimethylpentyl)-2,6-dimethoxy-phenyl]-6,6-dimethyl-4-bicyclo[3.1.1]hept-3-enyl]methanol

ID: ALA5269105

Chembl Id: CHEMBL5269105

Max Phase: Preclinical

Molecular Formula: C25H38O3

Molecular Weight: 386.58

Names and Identifiers

Canonical SMILES:  CCCCC(C)(C)c1cc(OC)c(C2C=C(CO)C3CC2C3(C)C)c(OC)c1

Standard InChI:  InChI=1S/C25H38O3/c1-8-9-10-24(2,3)17-12-21(27-6)23(22(13-17)28-7)18-11-16(15-26)19-14-20(18)25(19,4)5/h11-13,18-20,26H,8-10,14-15H2,1-7H3

Standard InChI Key:  REAOHZUTYXLMNM-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5269105

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 386.58

Molecular Weight (Monoisotopic): 386.2821

AlogP: 5.85

#Rotatable Bonds: 8

Polar Surface Area: 38.69

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 5.51

CX LogD: 5.51

Aromatic Rings: 1

Heavy Atoms: 28

QED Weighted: 0.57

Np Likeness Score: 1.28

References

1. Mangiatordi GF, Intranuovo F, Delre P, Abatematteo FS, Abate C, Niso M, Creanza TM, Ancona N, Stefanachi A, Contino M..  (2020)  Cannabinoid Receptor Subtype 2 (CB2R) in a Multitarget Approach: Perspective of an Innovative Strategy in Cancer and Neurodegeneration.,  63  (23.0): [PMID:33094613] [10.1021/acs.jmedchem.0c01357]

Source

Source(1):

• Scientific Literature