ID: ALA2021512

Max Phase: Preclinical

Molecular Formula: C26H34N2O3

Molecular Weight: 422.57

Molecule Type: Small molecule

Representations

Canonical SMILES:  C=CCN1C[C@H]2[C@@H](COc3ccccc3)CC[C@@H]1CN2Cc1ccc(OC)cc1OC

Standard InChI:  InChI=1S/C26H34N2O3/c1-4-14-27-18-25-21(19-31-23-8-6-5-7-9-23)10-12-22(27)17-28(25)16-20-11-13-24(29-2)15-26(20)30-3/h4-9,11,13,15,21-22,25H,1,10,12,14,16-19H2,2-3H3/t21-,22-,25+/m1/s1

Standard InChI Key:  QQZQNNAGLPTSFB-RQTOMXEWSA-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: 422.57

Molecular Weight (Monoisotopic): 422.2569

AlogP: 4.23

#Rotatable Bonds: 9

Polar Surface Area: 34.17

Molecular Species: NEUTRAL

HBA: 5

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 7.76

CX LogP: 4.45

CX LogD: 3.93

Aromatic Rings: 2

Heavy Atoms: 31

QED Weighted: 0.57

Np Likeness Score: -0.20

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