ID: ALA221843

Max Phase: Preclinical

Molecular Formula: C26H34N6O2

Molecular Weight: 462.60

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1ccccc1N1CCN(CCCCNC(=O)c2nnn(Cc3ccccc3)c2C)CC1

Standard InChI:  InChI=1S/C26H34N6O2/c1-21-25(28-29-32(21)20-22-10-4-3-5-11-22)26(33)27-14-8-9-15-30-16-18-31(19-17-30)23-12-6-7-13-24(23)34-2/h3-7,10-13H,8-9,14-20H2,1-2H3,(H,27,33)

Standard InChI Key:  IITURQZUYHBHDS-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: 462.60

Molecular Weight (Monoisotopic): 462.2743

AlogP: 2.98

#Rotatable Bonds: 10

Polar Surface Area: 75.52

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.50

CX Basic pKa: 7.93

CX LogP: 3.58

CX LogD: 2.94

Aromatic Rings: 3

Heavy Atoms: 34

QED Weighted: 0.47

Np Likeness Score: -1.90

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