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ID: ALA2403023
Max Phase: Preclinical
Molecular Formula: C35H37FN4O2
Molecular Weight: 564.71
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCN(CC)C(=O)C(c1ccccc1)C1CCN(c2ccc(NC(=O)c3ccccc3-c3cccnc3)cc2F)CC1
Standard InChI: InChI=1S/C35H37FN4O2/c1-3-39(4-2)35(42)33(25-11-6-5-7-12-25)26-18-21-40(22-19-26)32-17-16-28(23-31(32)36)38-34(41)30-15-9-8-14-29(30)27-13-10-20-37-24-27/h5-17,20,23-24,26,33H,3-4,18-19,21-22H2,1-2H3,(H,38,41)
Standard InChI Key: MLKOLGWTURVOMW-UHFFFAOYSA-N
Associated Targets(Human)
Liver microsomes 16955 Activities
Microsomal triglyceride transfer protein large subunit 242 Activities
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Neuropeptide Y receptor type 2 3731 Activities
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Associated Targets(non-human)
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: 564.71 | Molecular Weight (Monoisotopic): 564.2901 | AlogP: 7.01 | #Rotatable Bonds: 9 |
| Polar Surface Area: 65.54 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: 4.63 | CX LogP: 6.04 | CX LogD: 6.04 |
| Aromatic Rings: 4 | Heavy Atoms: 42 | QED Weighted: 0.24 | Np Likeness Score: -1.50 |
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):