ID: ALA220754

Max Phase: Preclinical

Molecular Formula: C28H38N6O3

Molecular Weight: 506.65

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1ccc(Cn2nnc(C(=O)NCCCCCN3CCN(c4ccccc4OC)CC3)c2C)cc1

Standard InChI:  InChI=1S/C28H38N6O3/c1-22-27(30-31-34(22)21-23-11-13-24(36-2)14-12-23)28(35)29-15-7-4-8-16-32-17-19-33(20-18-32)25-9-5-6-10-26(25)37-3/h5-6,9-14H,4,7-8,15-21H2,1-3H3,(H,29,35)

Standard InChI Key:  NLDBOKLMUAUKIM-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: 506.65

Molecular Weight (Monoisotopic): 506.3005

AlogP: 3.37

#Rotatable Bonds: 12

Polar Surface Area: 84.75

Molecular Species: NEUTRAL

HBA: 8

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 13.50

CX Basic pKa: 8.21

CX LogP: 3.87

CX LogD: 3.00

Aromatic Rings: 3

Heavy Atoms: 37

QED Weighted: 0.38

Np Likeness Score: -1.75

References

1. Salama I, Hocke C, Utz W, Prante O, Boeckler F, Hübner H, Kuwert T, Gmeiner P..  (2007)  Structure-selectivity investigations of D2-like receptor ligands by CoMFA and CoMSIA guiding the discovery of D3 selective PET radioligands.,  50  (3): [PMID:17266201] [10.1021/jm0611152]

2. Möller D, Salama I, Kling RC, Hübner H, Gmeiner P..  (2015)  1,4-Disubstituted aromatic piperazines with high 5-HT2A/D2 selectivity: Quantitative structure-selectivity investigations, docking, synthesis and biological evaluation.,  23  (18): [PMID:26299826] [10.1016/j.bmc.2015.07.050]

Source

Source(1):

• Scientific Literature