ID: ALA218351

Max Phase: Preclinical

Molecular Formula: C29H40N6O3

Molecular Weight: 520.68

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCCc1c(C(=O)NCCCCN2CCN(c3ccccc3OC)CC2)nnn1Cc1ccc(OC)cc1

Standard InChI:  InChI=1S/C29H40N6O3/c1-4-9-26-28(31-32-35(26)22-23-12-14-24(37-2)15-13-23)29(36)30-16-7-8-17-33-18-20-34(21-19-33)25-10-5-6-11-27(25)38-3/h5-6,10-15H,4,7-9,16-22H2,1-3H3,(H,30,36)

Standard InChI Key:  VNQMWRQYPRIJGM-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: 520.68

Molecular Weight (Monoisotopic): 520.3162

AlogP: 3.63

#Rotatable Bonds: 13

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: 12.02

CX Basic pKa: 7.93

CX LogP: 4.39

CX LogD: 3.75

Aromatic Rings: 3

Heavy Atoms: 38

QED Weighted: 0.34

Np Likeness Score: -1.62

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