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ID: ALA2315129
Max Phase: Preclinical
Molecular Formula: C21H23ClFN5O2
Molecular Weight: 431.90
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(NCCC1CC1)c1ccc(N2CCN(C(=O)c3cc(F)ccc3Cl)CC2)nn1
Standard InChI: InChI=1S/C21H23ClFN5O2/c22-17-4-3-15(23)13-16(17)21(30)28-11-9-27(10-12-28)19-6-5-18(25-26-19)20(29)24-8-7-14-1-2-14/h3-6,13-14H,1-2,7-12H2,(H,24,29)
Standard InChI Key: LMLXNRYGWLSELC-UHFFFAOYSA-N
Associated Targets(Human)
Caco-2 12174 Activities
Acyl-CoA desaturase 1011 Activities
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Associated Targets(non-human)
Fatty acid desaturase 1 136 Activities
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Liver microsomes 8692 Activities
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Acyl-CoA desaturase 1 352 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: 431.90 | Molecular Weight (Monoisotopic): 431.1524 | AlogP: 2.76 | #Rotatable Bonds: 6 |
| Polar Surface Area: 78.43 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 1.61 | CX LogP: 2.76 | CX LogD: 2.76 |
| Aromatic Rings: 2 | Heavy Atoms: 30 | QED Weighted: 0.76 | Np Likeness Score: -2.29 |
References
| 1. Zhang Z, Sun S, Kodumuru V, Hou D, Liu S, Chakka N, Sviridov S, Chowdhury S, McLaren DG, Ratkay LG, Khakh K, Cheng X, Gschwend HW, Kamboj R, Fu J, Winther MD.. (2013) Discovery of piperazin-1-ylpyridazine-based potent and selective stearoyl-CoA desaturase-1 inhibitors for the treatment of obesity and metabolic syndrome., 56 (2): [PMID:23245208] [10.1021/jm301661h] |
Source
Source(1):