ID: ALA244773

Max Phase: Preclinical

Molecular Formula: C27H28Cl2N4O

Molecular Weight: 495.45

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1cccnc1-c1ccc(C(=O)NC/C=C/CN2CCN(c3cccc(Cl)c3Cl)CC2)cc1

Standard InChI:  InChI=1S/C27H28Cl2N4O/c1-20-6-5-14-30-26(20)21-9-11-22(12-10-21)27(34)31-13-2-3-15-32-16-18-33(19-17-32)24-8-4-7-23(28)25(24)29/h2-12,14H,13,15-19H2,1H3,(H,31,34)/b3-2+

Standard InChI Key:  MTJYJBYKMIGLMS-NSCUHMNNSA-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: 495.45

Molecular Weight (Monoisotopic): 494.1640

AlogP: 5.47

#Rotatable Bonds: 7

Polar Surface Area: 48.47

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 6.41

CX LogP: 5.87

CX LogD: 5.83

Aromatic Rings: 3

Heavy Atoms: 34

QED Weighted: 0.44

Np Likeness Score: -1.24

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