| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5094081
Max Phase: Preclinical
Molecular Formula: C18H20N4O
Molecular Weight: 308.38
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: N[C@@H](Cc1c[nH]cn1)C(=O)NCCc1ccc2ccccc2c1
Standard InChI: InChI=1S/C18H20N4O/c19-17(10-16-11-20-12-22-16)18(23)21-8-7-13-5-6-14-3-1-2-4-15(14)9-13/h1-6,9,11-12,17H,7-8,10,19H2,(H,20,22)(H,21,23)/t17-/m0/s1
Standard InChI Key: YHEJFEJJFPIYNO-KRWDZBQOSA-N
Associated Targets(non-human)
Nln Neurolysin, mitochondrial (179 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: 308.38 | Molecular Weight (Monoisotopic): 308.1637 | AlogP: 1.79 | #Rotatable Bonds: 6 |
| Polar Surface Area: 83.80 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.09 | CX Basic pKa: 7.84 | CX LogP: 1.41 | CX LogD: 0.83 |
| Aromatic Rings: 3 | Heavy Atoms: 23 | QED Weighted: 0.65 | Np Likeness Score: -0.27 |
References
| 1. (2020) Enhancers of neurolysin activity, |
| 2. 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(2):