3-(1,1-dimethylbutyl)-6,6,9-trimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromene

ID: ALA5285808

Chembl Id: CHEMBL5285808

Max Phase: Preclinical

Molecular Formula: C22H32O

Molecular Weight: 312.50

Names and Identifiers

Canonical SMILES:  CCCC(C)(C)c1ccc2c(c1)OC(C)(C)C1CC=C(C)CC21

Standard InChI:  InChI=1S/C22H32O/c1-7-12-21(3,4)16-9-10-17-18-13-15(2)8-11-19(18)22(5,6)23-20(17)14-16/h8-10,14,18-19H,7,11-13H2,1-6H3

Standard InChI Key:  YSBFLLZNALVODA-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5285808

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Molecule Features

Natural Product: Yes

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: 312.50

Molecular Weight (Monoisotopic): 312.2453

AlogP: 6.38

#Rotatable Bonds: 3

Polar Surface Area: 9.23

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: 6.39

CX LogD: 6.39

Aromatic Rings: 1

Heavy Atoms: 23

QED Weighted: 0.59

Np Likeness Score: 1.42

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