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ID: ALA5284556
Max Phase: Preclinical
Molecular Formula: C16H17N5O
Molecular Weight: 295.35
Associated Items:
Representations
Canonical SMILES: N[C@@H](Cc1c[nH]cn1)C(=O)NCc1cccc2cccnc12
Standard InChI: InChI=1S/C16H17N5O/c17-14(7-13-9-18-10-21-13)16(22)20-8-12-4-1-3-11-5-2-6-19-15(11)12/h1-6,9-10,14H,7-8,17H2,(H,18,21)(H,20,22)/t14-/m0/s1
Standard InChI Key: MYVWBLZGPYUKOX-AWEZNQCLSA-N
Associated Targets(Human)
THOP1 Tbio Thimet oligopeptidase (3 Activities)
MME Tclin Neprilysin (838 Activities)
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ACE2 Tchem Angiotensin-converting enzyme 2 (190 Activities)
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ACE Tclin Angiotensin-converting enzyme (1423 Activities)
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Associated Targets(non-human)
Nln Neurolysin, mitochondrial (179 Activities)
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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: 295.35 | Molecular Weight (Monoisotopic): 295.1433 | AlogP: 1.14 | #Rotatable Bonds: 5 |
| Polar Surface Area: 96.69 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.06 | CX Basic pKa: 7.84 | CX LogP: 0.29 | CX LogD: -0.29 |
| Aromatic Rings: 3 | Heavy Atoms: 22 | QED Weighted: 0.66 | Np Likeness Score: -0.84 |
References
| 1. Rahman MS, Kumari S, Esfahani SH, Nozohouri S, Jayaraman S, Kinarivala N, Kocot J, Baez A, Farris D, Abbruscato TJ, Karamyan VT, Trippier PC.. (2021) Discovery of First-in-Class Peptidomimetic Neurolysin Activators Possessing Enhanced Brain Penetration and Stability., 64 (17.0): [PMID:34436882] [10.1021/acs.jmedchem.1c00759] |
Source
Source(1):