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ID: ALA2403028
Max Phase: Preclinical
Molecular Formula: C29H36FN5O3
Molecular Weight: 521.64
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCN(CC)C(=O)C(c1ccccc1)C1CCN(c2ccc(NC(=O)Nc3c(C)noc3C)cc2F)CC1
Standard InChI: InChI=1S/C29H36FN5O3/c1-5-34(6-2)28(36)26(21-10-8-7-9-11-21)22-14-16-35(17-15-22)25-13-12-23(18-24(25)30)31-29(37)32-27-19(3)33-38-20(27)4/h7-13,18,22,26H,5-6,14-17H2,1-4H3,(H2,31,32,37)
Standard InChI Key: HHXQMLIHQFHIJU-UHFFFAOYSA-N
Associated Targets(Human)
Microsomal triglyceride transfer protein large subunit 242 Activities
Neuropeptide Y receptor type 2 3731 Activities
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Liver microsomes 16955 Activities
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Associated Targets(non-human)
Rattus norvegicus 775804 Activities
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Liver microsomes 8692 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: 521.64 | Molecular Weight (Monoisotopic): 521.2802 | AlogP: 5.94 | #Rotatable Bonds: 8 |
| Polar Surface Area: 90.71 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: 2 | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 8.44 | CX Basic pKa: 1.79 | CX LogP: 4.36 | CX LogD: 4.32 |
| Aromatic Rings: 3 | Heavy Atoms: 38 | QED Weighted: 0.38 | Np Likeness Score: -1.85 |
References
| 1. Chai W, Wong VD, Nepomuceno D, Bonaventure P, Lovenberg TW, Carruthers NI.. (2013) The discovery of potent selective NPY Y(2) antagonists., 23 (14): [PMID:23756063] [10.1016/j.bmcl.2013.05.038] |
Source
Source(1):