| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3343988
Max Phase: Preclinical
Molecular Formula: C17H26N6O2
Molecular Weight: 346.44
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: N=C(N)N1CCC(C(N)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)CC1
Standard InChI: InChI=1S/C17H26N6O2/c18-14(12-6-8-23(9-7-12)17(20)21)16(25)22-13(15(19)24)10-11-4-2-1-3-5-11/h1-5,12-14H,6-10,18H2,(H2,19,24)(H3,20,21)(H,22,25)/t13-,14?/m0/s1
Standard InChI Key: ZQRUPFZEQPUPTB-LSLKUGRBSA-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: 346.44 | Molecular Weight (Monoisotopic): 346.2117 | AlogP: -0.87 | #Rotatable Bonds: 6 |
| Polar Surface Area: 151.32 | Molecular Species: BASE | HBA: 4 | HBD: 5 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 8 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 12.63 | CX Basic pKa: 12.02 | CX LogP: -1.40 | CX LogD: -3.99 |
| Aromatic Rings: 1 | Heavy Atoms: 25 | QED Weighted: 0.33 | Np Likeness Score: -0.22 |
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):