| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5204022
Max Phase: Preclinical
Molecular Formula: C23H27ClN8O2
Molecular Weight: 482.98
Associated Items:
Representations
Canonical SMILES: COc1cc([C@@H](C)C(=O)N2CC[C@]3(CCc4cc(-c5nnn(C)n5)c(C)nc4N3)C2)c(Cl)cn1
Standard InChI: InChI=1S/C23H27ClN8O2/c1-13(16-10-19(34-4)25-11-18(16)24)22(33)32-8-7-23(12-32)6-5-15-9-17(14(2)26-20(15)27-23)21-28-30-31(3)29-21/h9-11,13H,5-8,12H2,1-4H3,(H,26,27)/t13-,23-/m1/s1
Standard InChI Key: HKAPLUNCFNGEPL-JCQPUDPBSA-N
Associated Targets(Human)
Melanocortin receptor 4 10016 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 482.98 | Molecular Weight (Monoisotopic): 482.1945 | AlogP: 2.77 | #Rotatable Bonds: 4 |
| Polar Surface Area: 110.95 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 10 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 6.35 | CX LogP: 2.97 | CX LogD: 2.94 |
| Aromatic Rings: 3 | Heavy Atoms: 34 | QED Weighted: 0.60 | Np Likeness Score: -1.10 |
References
| 1. Rosse G.. (2022) Spiro-naphthyridine Antagonists of the Melanocortin Receptor 4 for the Treatment of Cachexia Associated with Chronic Illness., 13 (7.0): [PMID:35859877] [10.1021/acsmedchemlett.2c00229] |
Source
Source(1):