ID: ALA221129

Max Phase: Preclinical

Molecular Formula: C29H39BrN6O2

Molecular Weight: 583.58

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCCc1c(C(=O)NCCCCCN2CCN(c3ccccc3OC)CC2)nnn1Cc1ccccc1Br

Standard InChI:  InChI=1S/C29H39BrN6O2/c1-3-11-26-28(32-33-36(26)22-23-12-5-6-13-24(23)30)29(37)31-16-9-4-10-17-34-18-20-35(21-19-34)25-14-7-8-15-27(25)38-2/h5-8,12-15H,3-4,9-11,16-22H2,1-2H3,(H,31,37)

Standard InChI Key:  FLQHAMHLQRATPW-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: 583.58

Molecular Weight (Monoisotopic): 582.2318

AlogP: 4.77

#Rotatable Bonds: 13

Polar Surface Area: 75.52

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 12.02

CX Basic pKa: 8.21

CX LogP: 5.76

CX LogD: 4.89

Aromatic Rings: 3

Heavy Atoms: 38

QED Weighted: 0.29

Np Likeness Score: -1.65

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