| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5195837
Max Phase: Preclinical
Molecular Formula: C25H25ClF2N6O2
Molecular Weight: 514.96
Associated Items:
Representations
Canonical SMILES: Cc1nc2c(cc1-c1ncccn1)CC[C@@]1(CCN(C(=O)C(C)c3cc(OC(F)F)ncc3Cl)C1)N2
Standard InChI: InChI=1S/C25H25ClF2N6O2/c1-14(17-11-20(36-24(27)28)31-12-19(17)26)23(35)34-9-6-25(13-34)5-4-16-10-18(15(2)32-21(16)33-25)22-29-7-3-8-30-22/h3,7-8,10-12,14,24H,4-6,9,13H2,1-2H3,(H,32,33)/t14?,25-/m0/s1
Standard InChI Key: FJJKQCLMJRNCNE-CCKNNCGLSA-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: 514.96 | Molecular Weight (Monoisotopic): 514.1696 | AlogP: 4.63 | #Rotatable Bonds: 5 |
| Polar Surface Area: 93.13 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 6.53 | CX LogP: 3.99 | CX LogD: 3.94 |
| Aromatic Rings: 3 | Heavy Atoms: 36 | QED Weighted: 0.53 | 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):