ID: ALA5270707

Chembl Id: CHEMBL5270707

Max Phase: Preclinical

Molecular Formula: C26H24N2O3

Molecular Weight: 412.49

Names and Identifiers

Canonical SMILES:  O=C(c1ccc2ccccc2c1)c1cn2c3c(cccc13)OCC2CN1CCOCC1

Standard InChI:  InChI=1S/C26H24N2O3/c29-26(20-9-8-18-4-1-2-5-19(18)14-20)23-16-28-21(15-27-10-12-30-13-11-27)17-31-24-7-3-6-22(23)25(24)28/h1-9,14,16,21H,10-13,15,17H2

Standard InChI Key:  IQGJCOJEGLLVSE-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5270707

   ---

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: 412.49

Molecular Weight (Monoisotopic): 412.1787

AlogP: 4.29

#Rotatable Bonds: 4

Polar Surface Area: 43.70

Molecular Species: NEUTRAL

HBA: 5

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 6.30

CX LogP: 4.28

CX LogD: 4.24

Aromatic Rings: 4

Heavy Atoms: 31

QED Weighted: 0.47

Np Likeness Score: -0.70

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