| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3343991
Max Phase: Preclinical
Molecular Formula: C16H24N6O2
Molecular Weight: 332.41
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: N=C(N)NC[C@@H]1CN[C@H](C(=O)N[C@@H](Cc2ccccc2)C(N)=O)C1
Standard InChI: InChI=1S/C16H24N6O2/c17-14(23)12(6-10-4-2-1-3-5-10)22-15(24)13-7-11(8-20-13)9-21-16(18)19/h1-5,11-13,20H,6-9H2,(H2,17,23)(H,22,24)(H4,18,19,21)/t11-,12-,13-/m0/s1
Standard InChI Key: BFLKQEFSKSGPPF-AVGNSLFASA-N
Associated Targets(Human)
Mas-related G-protein coupled receptor member X1 365 Activities
Associated Targets(non-human)
Mas-related G-protein coupled receptor member X1 44 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Mas-related G-protein coupled receptor member X1 13 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | 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 |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 332.41 | Molecular Weight (Monoisotopic): 332.1961 | AlogP: -1.34 | #Rotatable Bonds: 7 |
| Polar Surface Area: 146.12 | Molecular Species: BASE | HBA: 4 | HBD: 6 |
| #RO5 Violations: 1 | HBA (Lipinski): 8 | HBD (Lipinski): 8 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 12.59 | CX Basic pKa: 12.01 | CX LogP: -1.63 | CX LogD: -5.41 |
| Aromatic Rings: 1 | Heavy Atoms: 24 | QED Weighted: 0.27 | Np Likeness Score: 0.08 |
References
| 1. Hin N, Alt J, Zimmermann SC, Delahanty G, Ferraris DV, Rojas C, Li F, Liu Q, Dong X, Slusher BS, Tsukamoto T.. (2014) Peptidomimetics of Arg-Phe-NH2 as small molecule agonists of Mas-related gene C (MrgC) receptors., 22 (21): [PMID:25288495] [10.1016/j.bmc.2014.09.025] |
Source
Source(1):