| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA2403027
Max Phase: Preclinical
Molecular Formula: C27H32FN5O3
Molecular Weight: 493.58
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCNC(=O)C(c1ccccc1)C1CCN(c2ccc(NC(=O)Nc3c(C)noc3C)cc2F)CC1
Standard InChI: InChI=1S/C27H32FN5O3/c1-4-29-26(34)24(19-8-6-5-7-9-19)20-12-14-33(15-13-20)23-11-10-21(16-22(23)28)30-27(35)31-25-17(2)32-36-18(25)3/h5-11,16,20,24H,4,12-15H2,1-3H3,(H,29,34)(H2,30,31,35)
Standard InChI Key: TUKLXCGXWVALDB-UHFFFAOYSA-N
Associated Targets(Human)
Microsomal triglyceride transfer protein large subunit 242 Activities
Neuropeptide Y receptor type 2 3731 Activities
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Associated Targets(non-human)
Rattus norvegicus 775804 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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: 493.58 | Molecular Weight (Monoisotopic): 493.2489 | AlogP: 5.21 | #Rotatable Bonds: 7 |
| Polar Surface Area: 99.50 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 3 |
| #RO5 Violations: 1 | HBA (Lipinski): 8 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 8.44 | CX Basic pKa: 1.79 | CX LogP: 3.78 | CX LogD: 3.74 |
| Aromatic Rings: 3 | Heavy Atoms: 36 | QED Weighted: 0.42 | Np Likeness Score: -1.91 |
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):