ID: ALA394541

Max Phase: Preclinical

Molecular Formula: C27H30N4O2

Molecular Weight: 442.56

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1ccccc1N1CCN(C/C=C/CNC(=O)c2ccc(-c3ccccn3)cc2)CC1

Standard InChI:  InChI=1S/C27H30N4O2/c1-33-26-10-3-2-9-25(26)31-20-18-30(19-21-31)17-7-6-16-29-27(32)23-13-11-22(12-14-23)24-8-4-5-15-28-24/h2-15H,16-21H2,1H3,(H,29,32)/b7-6+

Standard InChI Key:  UCNUZCBZAAKMDU-VOTSOKGWSA-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: 442.56

Molecular Weight (Monoisotopic): 442.2369

AlogP: 3.87

#Rotatable Bonds: 8

Polar Surface Area: 57.70

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 7.01

CX LogP: 3.99

CX LogD: 3.84

Aromatic Rings: 3

Heavy Atoms: 33

QED Weighted: 0.54

Np Likeness Score: -1.25

References

1. Grundt P, Prevatt KM, Cao J, Taylor M, Floresca CZ, Choi JK, Jenkins BG, Luedtke RR, Newman AH..  (2007)  Heterocyclic analogues of N-(4-(4-(2,3-dichlorophenyl)piperazin-1-yl)butyl)arylcarboxamides with functionalized linking chains as novel dopamine D3 receptor ligands: potential substance abuse therapeutic agents.,  50  (17): [PMID:17672446] [10.1021/jm0704200]

2.  (2014)  4-phenylpiperazine derivatives with functionalized linkers as dopamine D3 receptor selective ligands and methods of use, 

Source

Source(2):

• Scientific Literature
• BindingDB Database