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ID: ALA110365
Max Phase: Preclinical
Molecular Formula: C29H33N3O2
Molecular Weight: 455.60
Molecule Type: Small molecule
Associated Items:
ID: ALA110365
Max Phase: Preclinical
Molecular Formula: C29H33N3O2
Molecular Weight: 455.60
Molecule Type: Small molecule
Associated Items:
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
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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 |
MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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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: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
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 |
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] |
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