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

ID: ALA5281620

Chembl Id: CHEMBL5281620

Max Phase: Preclinical

Molecular Formula: C21H30O

Molecular Weight: 298.47

Names and Identifiers

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

Standard InChI:  InChI=1S/C21H30O/c1-7-20(3,4)15-9-10-16-17-12-14(2)8-11-18(17)21(5,6)22-19(16)13-15/h8-10,13,17-18H,7,11-12H2,1-6H3

Standard InChI Key:  YSHKYTNQWIZJFW-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5281620

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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: 298.47

Molecular Weight (Monoisotopic): 298.2297

AlogP: 5.99

#Rotatable Bonds: 2

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: 5.95

CX LogD: 5.95

Aromatic Rings: 1

Heavy Atoms: 22

QED Weighted: 0.61

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