| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4521809
Max Phase: Preclinical
Molecular Formula: C21H21ClN4O2S
Molecular Weight: 428.95
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=C(CSc1nnc(-c2ccc(Cl)cc2)o1)Nc1ccc(CN2CCCC2)cc1
Standard InChI: InChI=1S/C21H21ClN4O2S/c22-17-7-5-16(6-8-17)20-24-25-21(28-20)29-14-19(27)23-18-9-3-15(4-10-18)13-26-11-1-2-12-26/h3-10H,1-2,11-14H2,(H,23,27)
Standard InChI Key: OEWCMESTERGYGP-UHFFFAOYSA-N
Associated Targets(Human)
Melanin-concentrating hormone receptor 1 5587 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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: 428.95 | Molecular Weight (Monoisotopic): 428.1074 | AlogP: 4.72 | #Rotatable Bonds: 7 |
| Polar Surface Area: 71.26 | Molecular Species: BASE | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.62 | CX Basic pKa: 9.12 | CX LogP: 3.84 | CX LogD: 2.13 |
| Aromatic Rings: 3 | Heavy Atoms: 29 | QED Weighted: 0.55 | Np Likeness Score: -2.39 |
References
| 1. Helal MA, Chittiboyina AG, Avery MA.. (2019) Identification of a new small molecule chemotype of Melanin Concentrating Hormone Receptor-1 antagonists using pharmacophore-based virtual screening., 29 (24): [PMID:31678007] [10.1016/j.bmcl.2019.126741] |
Source
Source(1):