ID: ALA4100917

Max Phase: Preclinical

Molecular Formula: C29H34N4O2

Molecular Weight: 470.62

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCN(CC)C(=O)c1ccc2c(c1)nc(Nc1ccc(Oc3ccccc3)cc1)n2CCC(C)C

Standard InChI:  InChI=1S/C29H34N4O2/c1-5-32(6-2)28(34)22-12-17-27-26(20-22)31-29(33(27)19-18-21(3)4)30-23-13-15-25(16-14-23)35-24-10-8-7-9-11-24/h7-17,20-21H,5-6,18-19H2,1-4H3,(H,30,31)

Standard InChI Key:  ILLUCZAFFISCTI-UHFFFAOYSA-N

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

Properties

Molecular Weight: 470.62

Molecular Weight (Monoisotopic): 470.2682

AlogP: 7.10

#Rotatable Bonds: 10

Polar Surface Area: 59.39

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 6.15

CX LogP: 6.73

CX LogD: 6.71

Aromatic Rings: 4

Heavy Atoms: 35

QED Weighted: 0.27

Np Likeness Score: -1.51

References

1. Dolles D, Hoffmann M, Gunesch S, Marinelli O, Möller J, Santoni G, Chatonnet A, Lohse MJ, Wittmann HJ, Strasser A, Nabissi M, Maurice T, Decker M..  (2018)  Structure-Activity Relationships and Computational Investigations into the Development of Potent and Balanced Dual-Acting Butyrylcholinesterase Inhibitors and Human Cannabinoid Receptor 2 Ligands with Pro-Cognitive in Vivo Profiles.,  61  (4): [PMID:29400965] [10.1021/acs.jmedchem.7b01760]

2. 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