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ID: ALA4100119
Max Phase: Preclinical
Molecular Formula: C21H18FN7O4
Molecular Weight: 451.42
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1nn(-c2ncnc3nc[nH]c23)c2c1C(OCc1cc(F)cc3c1OCOC3)CC(=O)N2
Standard InChI: InChI=1S/C21H18FN7O4/c1-10-16-14(32-6-12-3-13(22)2-11-5-31-9-33-18(11)12)4-15(30)27-20(16)29(28-10)21-17-19(24-7-23-17)25-8-26-21/h2-3,7-8,14H,4-6,9H2,1H3,(H,27,30)(H,23,24,25,26)
Standard InChI Key: GGHNDEIHCIKSNC-UHFFFAOYSA-N
Associated Targets(Human)
GPR39 Tchem G-protein coupled receptor 39 (216 Activities)
GHSR Tclin Ghrelin receptor (6229 Activities)
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MLNR Tchem Motilin receptor (1724 Activities)
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NMUR2 Tchem Neuromedin-U receptor 2 (383 Activities)
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CCR1 Tchem C-C chemokine receptor type 1 (1730 Activities)
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Associated Targets(non-human)
Gpr39 G-protein coupled receptor 39 (34 Activities)
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CCR5 C-C chemokine receptor type 5 (22 Activities)
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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: 451.42 | Molecular Weight (Monoisotopic): 451.1404 | AlogP: 2.45 | #Rotatable Bonds: 4 |
| Polar Surface Area: 129.07 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 11 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 9.17 | CX Basic pKa: 2.08 | CX LogP: 1.20 | CX LogD: 1.19 |
| Aromatic Rings: 4 | Heavy Atoms: 33 | QED Weighted: 0.48 | Np Likeness Score: -1.16 |
References
| 1. Frimurer TM, Mende F, Graae AS, Engelstoft MS, Egerod KL, Nygaard R, Gerlach LO, Hansen JB, Schwartz TW, Holst B.. (2017) Model-Based Discovery of Synthetic Agonists for the Zn2+-Sensing G-Protein-Coupled Receptor 39 (GPR39) Reveals Novel Biological Functions., 60 (3): [PMID:28045522] [10.1021/acs.jmedchem.6b00648] |
Source
Source(1):