ID: ALA437525

Max Phase: Preclinical

Molecular Formula: C27H36N6O3

Molecular Weight: 492.62

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1ccc(Cn2nnc(C(=O)NCCCCN3CCN(c4ccccc4OC)CC3)c2C)cc1

Standard InChI:  InChI=1S/C27H36N6O3/c1-21-26(29-30-33(21)20-22-10-12-23(35-2)13-11-22)27(34)28-14-6-7-15-31-16-18-32(19-17-31)24-8-4-5-9-25(24)36-3/h4-5,8-13H,6-7,14-20H2,1-3H3,(H,28,34)

Standard InChI Key:  FYWWZJPZGSOQHH-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: 492.62

Molecular Weight (Monoisotopic): 492.2849

AlogP: 2.98

#Rotatable Bonds: 11

Polar Surface Area: 84.75

Molecular Species: NEUTRAL

HBA: 8

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 9

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.50

CX Basic pKa: 7.93

CX LogP: 3.42

CX LogD: 2.78

Aromatic Rings: 3

Heavy Atoms: 36

QED Weighted: 0.41

Np Likeness Score: -1.83

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