ID: ALA2021506

Max Phase: Preclinical

Molecular Formula: C24H30N2O2

Molecular Weight: 378.52

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCCN1CC2C(=O)C[C@H](c3ccccc3)C1CN2Cc1ccc(OC)cc1

Standard InChI:  InChI=1S/C24H30N2O2/c1-3-13-25-17-23-24(27)14-21(19-7-5-4-6-8-19)22(25)16-26(23)15-18-9-11-20(28-2)12-10-18/h4-12,21-23H,3,13-17H2,1-2H3/t21-,22?,23?/m1/s1

Standard InChI Key:  WJGBRVHIHFOHEY-DDRJZQQSSA-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: 378.52

Molecular Weight (Monoisotopic): 378.2307

AlogP: 3.72

#Rotatable Bonds: 6

Polar Surface Area: 32.78

Molecular Species: NEUTRAL

HBA: 4

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 7.91

CX LogP: 4.29

CX LogD: 3.66

Aromatic Rings: 2

Heavy Atoms: 28

QED Weighted: 0.77

Np Likeness Score: -0.11

References

1. Holl R, Schepmann D, Fröhlich R, Grünert R, Bednarski PJ, Wünsch B..  (2009)  Dancing of the second aromatic residue around the 6,8-diazabicyclo[3.2.2]nonane framework: influence on sigma receptor affinity and cytotoxicity.,  52  (7): [PMID:19243173] [10.1021/jm801522j]

Source

Source(1):

• Scientific Literature