N-(4-(4-(2-methoxyphenyl)piperazin-1-yl)butyl)-9H-fluorene-2-carboxamide

ID: ALA110365

Chembl Id: CHEMBL110365

PubChem CID: 11676873

Max Phase: Preclinical

Molecular Formula: C29H33N3O2

Molecular Weight: 455.60

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccccc1N1CCN(CCCCNC(=O)c2ccc3c(c2)Cc2ccccc2-3)CC1

Standard InChI:  InChI=1S/C29H33N3O2/c1-34-28-11-5-4-10-27(28)32-18-16-31(17-19-32)15-7-6-14-30-29(33)23-12-13-26-24(21-23)20-22-8-2-3-9-25(22)26/h2-5,8-13,21H,6-7,14-20H2,1H3,(H,30,33)

Standard InChI Key:  ZZFIFEVVRSMBSF-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA110365

   N-(4-(4-(2-methoxyphenyl)piperazin-1-yl)butyl)-9H-fluorene-2-carboxamide

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

Calculated Properties

Molecular Weight: 455.60

Molecular Weight (Monoisotopic): 455.2573

AlogP: 4.60

#Rotatable Bonds: 8

Polar Surface Area: 44.81

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 7.93

CX LogP: 4.99

CX LogD: 4.35

Aromatic Rings: 3

Heavy Atoms: 34

QED Weighted: 0.39

Np Likeness Score: -1.13

References

1. Leopoldo M, Lacivita E, Colabufo NA, Contino M, Berardi F, Perrone R..  (2005)  First structure-activity relationship study on dopamine D3 receptor agents with N-[4-(4-arylpiperazin-1-yl)butyl]arylcarboxamide structure.,  48  (25): [PMID:16335915] [10.1021/jm050729o]

2. 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]

Source

Source(1):

• Scientific Literature