| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5200190
Max Phase: Preclinical
Molecular Formula: C23H29N9O2
Molecular Weight: 463.55
Associated Items:
Representations
Canonical SMILES: COc1cc([C@H](C)C(=O)N2CC[C@@]3(CCc4cc(-c5nnn(C)n5)c(C)nc4N3)C2)nc(C)n1
Standard InChI: InChI=1S/C23H29N9O2/c1-13(18-11-19(34-5)26-15(3)25-18)22(33)32-9-8-23(12-32)7-6-16-10-17(14(2)24-20(16)27-23)21-28-30-31(4)29-21/h10-11,13H,6-9,12H2,1-5H3,(H,24,27)/t13-,23-/m0/s1
Standard InChI Key: GFYRXEAVMQZSPK-NPMABZOXSA-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: 463.55 | Molecular Weight (Monoisotopic): 463.2444 | AlogP: 1.82 | #Rotatable Bonds: 4 |
| Polar Surface Area: 123.84 | Molecular Species: NEUTRAL | HBA: 10 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 11 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 6.35 | CX LogP: 2.62 | CX LogD: 2.58 |
| Aromatic Rings: 3 | Heavy Atoms: 34 | QED Weighted: 0.62 | Np Likeness Score: -0.97 |
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):