| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4465399
Max Phase: Preclinical
Molecular Formula: C29H34ClFN6
Molecular Weight: 521.08
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CN1CCN(CCCN(c2nc3cc(F)c(Cl)cc3[nH]2)[C@@H]2CC[C@]3(c4ccc(C#N)cc4)C[C@@H]3C2)CC1
Standard InChI: InChI=1S/C29H34ClFN6/c1-35-11-13-36(14-12-35)9-2-10-37(28-33-26-16-24(30)25(31)17-27(26)34-28)23-7-8-29(18-22(29)15-23)21-5-3-20(19-32)4-6-21/h3-6,16-17,22-23H,2,7-15,18H2,1H3,(H,33,34)/t22-,23+,29+/m0/s1
Standard InChI Key: DZJBLUPWZUSBJP-QFWOEDSFSA-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: 521.08 | Molecular Weight (Monoisotopic): 520.2518 | AlogP: 5.18 | #Rotatable Bonds: 7 |
| Polar Surface Area: 62.19 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 12.14 | CX Basic pKa: 8.04 | CX LogP: 5.48 | CX LogD: 4.73 |
| Aromatic Rings: 3 | Heavy Atoms: 37 | QED Weighted: 0.46 | Np Likeness Score: -0.79 |
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):