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ID: ALA194564
Max Phase: Preclinical
Molecular Formula: C22H21ClN2O4
Molecular Weight: 412.87
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=c1cc(NC2CCN(Cc3ccc4c(c3)OCO4)CC2)c2cc(Cl)ccc2o1
Standard InChI: InChI=1S/C22H21ClN2O4/c23-15-2-4-19-17(10-15)18(11-22(26)29-19)24-16-5-7-25(8-6-16)12-14-1-3-20-21(9-14)28-13-27-20/h1-4,9-11,16,24H,5-8,12-13H2
Standard InChI Key: FBKMRPXQTLKWBJ-UHFFFAOYSA-N
Associated Targets(Human)
Melanin-concentrating hormone receptor 1 5587 Activities
HERG 29587 Activities
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Adrenergic receptor alpha-1 948 Activities
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Dopamine receptor 115 Activities
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Associated Targets(non-human)
Rattus norvegicus 775804 Activities
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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 |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 412.87 | Molecular Weight (Monoisotopic): 412.1190 | AlogP: 4.25 | #Rotatable Bonds: 4 |
| Polar Surface Area: 63.94 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 7.93 | CX LogP: 2.80 | CX LogD: 2.16 |
| Aromatic Rings: 3 | Heavy Atoms: 29 | QED Weighted: 0.65 | Np Likeness Score: -0.82 |
References
| 1. Kym PR, Iyengar R, Souers AJ, Lynch JK, Judd AS, Gao J, Freeman J, Mulhern M, Zhao G, Vasudevan A, Wodka D, Blackburn C, Brown J, Che JL, Cullis C, Lai SJ, LaMarche MJ, Marsilje T, Roses J, Sells T, Geddes B, Govek E, Patane M, Fry D, Dayton BD, Brodjian S, Falls D, Brune M, Bush E, Shapiro R, Knourek-Segel V, Fey T, McDowell C, Reinhart GA, Preusser LC, Marsh K, Hernandez L, Sham HL, Collins CA.. (2005) Discovery and characterization of aminopiperidinecoumarin melanin concentrating hormone receptor 1 antagonists., 48 (19): [PMID:16161992] [10.1021/jm050598r] |
Source
Source(1):