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ID: ALA3764744
Max Phase: Preclinical
Molecular Formula: C19H19N3O2
Molecular Weight: 321.38
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Nc1nc2cc(-c3ccccc3)ccc2c(=O)n1C[C@@H]1CCCO1
Standard InChI: InChI=1S/C19H19N3O2/c20-19-21-17-11-14(13-5-2-1-3-6-13)8-9-16(17)18(23)22(19)12-15-7-4-10-24-15/h1-3,5-6,8-9,11,15H,4,7,10,12H2,(H2,20,21)/t15-/m0/s1
Standard InChI Key: WFUROAHWMBOUQI-HNNXBMFYSA-N
Associated Targets(Human)
CTSD Tchem Cathepsin D (3201 Activities)
Associated Targets(non-human)
PMII Plasmepsin 2 (774 Activities)
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PMI Plasmepsin 1 (207 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: 321.38 | Molecular Weight (Monoisotopic): 321.1477 | AlogP: 2.82 | #Rotatable Bonds: 3 |
| Polar Surface Area: 70.14 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 5.55 | CX LogP: 2.79 | CX LogD: 2.78 |
| Aromatic Rings: 3 | Heavy Atoms: 24 | QED Weighted: 0.81 | Np Likeness Score: -0.70 |
References
| 1. Rasina D, Otikovs M, Leitans J, Recacha R, Borysov OV, Kanepe-Lapsa I, Domraceva I, Pantelejevs T, Tars K, Blackman MJ, Jaudzems K, Jirgensons A.. (2016) Fragment-Based Discovery of 2-Aminoquinazolin-4(3H)-ones As Novel Class Nonpeptidomimetic Inhibitors of the Plasmepsins I, II, and IV., 59 (1): [PMID:26670264] [10.1021/acs.jmedchem.5b01558] |
Source
Source(1):