ID: ALA218607

Max Phase: Preclinical

Molecular Formula: C28H38N6O2

Molecular Weight: 490.65

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCCc1c(C(=O)NCCCCN2CCN(c3ccccc3OC)CC2)nnn1Cc1ccccc1

Standard InChI:  InChI=1S/C28H38N6O2/c1-3-11-25-27(30-31-34(25)22-23-12-5-4-6-13-23)28(35)29-16-9-10-17-32-18-20-33(21-19-32)24-14-7-8-15-26(24)36-2/h4-8,12-15H,3,9-11,16-22H2,1-2H3,(H,29,35)

Standard InChI Key:  UTJCXDMLSWYEJA-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: 490.65

Molecular Weight (Monoisotopic): 490.3056

AlogP: 3.62

#Rotatable Bonds: 12

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: 12.02

CX Basic pKa: 7.93

CX LogP: 4.55

CX LogD: 3.90

Aromatic Rings: 3

Heavy Atoms: 36

QED Weighted: 0.39

Np Likeness Score: -1.68

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