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ID: ALA3208522
Max Phase: Preclinical
Molecular Formula: C14H18N8O3
Molecular Weight: 346.35
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COCc1c(C(=O)N/N=C/C2CC=CCC2)nnn1-c1nonc1N
Standard InChI: InChI=1S/C14H18N8O3/c1-24-8-10-11(17-21-22(10)13-12(15)19-25-20-13)14(23)18-16-7-9-5-3-2-4-6-9/h2-3,7,9H,4-6,8H2,1H3,(H2,15,19)(H,18,23)/b16-7+
Standard InChI Key: YTAQRKXFPJATQQ-FRKPEAEDSA-N
Associated Targets(non-human)
CAAX prenyl protease 2 349 Activities
Plasmodium falciparum 966862 Activities
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ATP-dependent Clp protease proteolytic subunit 20705 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: 346.35 | Molecular Weight (Monoisotopic): 346.1502 | AlogP: 0.45 | #Rotatable Bonds: 6 |
| Polar Surface Area: 146.34 | Molecular Species: NEUTRAL | HBA: 10 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 11 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 8.57 | CX Basic pKa: 1.68 | CX LogP: 0.48 | CX LogD: 0.46 |
| Aromatic Rings: 2 | Heavy Atoms: 25 | QED Weighted: 0.44 | Np Likeness Score: -1.88 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):