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ID: ALA3765358
Max Phase: Preclinical
Molecular Formula: C30H31N3O2
Molecular Weight: 465.60
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Nc1nc2cc(-c3ccc(CCC4CC4)cc3)ccc2c(=O)n1C[C@@H]1CC[C@H](c2ccccc2)O1
Standard InChI: InChI=1S/C30H31N3O2/c31-30-32-27-18-24(22-12-10-21(11-13-22)9-8-20-6-7-20)14-16-26(27)29(34)33(30)19-25-15-17-28(35-25)23-4-2-1-3-5-23/h1-5,10-14,16,18,20,25,28H,6-9,15,17,19H2,(H2,31,32)/t25-,28+/m0/s1
Standard InChI Key: WTRBPPZFGGFRNM-LBNVMWSVSA-N
Associated Targets(Human)
CTSD Tchem Cathepsin D (3201 Activities)
Associated Targets(non-human)
PMII Plasmepsin 2 (774 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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: 465.60 | Molecular Weight (Monoisotopic): 465.2416 | AlogP: 5.91 | #Rotatable Bonds: 7 |
| Polar Surface Area: 70.14 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 5.19 | CX LogP: 6.24 | CX LogD: 6.24 |
| Aromatic Rings: 4 | Heavy Atoms: 35 | QED Weighted: 0.37 | Np Likeness Score: -0.06 |
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):