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ID: ALA3214368
Max Phase: Preclinical
Molecular Formula: C14H13N5O3
Molecular Weight: 299.29
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(N/N=C/c1ccc([N+](=O)[O-])cc1)c1cc(C2CC2)[nH]n1
Standard InChI: InChI=1S/C14H13N5O3/c20-14(13-7-12(16-17-13)10-3-4-10)18-15-8-9-1-5-11(6-2-9)19(21)22/h1-2,5-8,10H,3-4H2,(H,16,17)(H,18,20)/b15-8+
Standard InChI Key: NMQCRHSBZQRKSY-OVCLIPMQSA-N
Associated Targets(Human)
Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 93046 Activities
Chromobox protein homolog 1 92434 Activities
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HepG2 196354 Activities
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Associated Targets(non-human)
Thioredoxin glutathione reductase 28579 Activities
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Plasmodium falciparum 966862 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: 299.29 | Molecular Weight (Monoisotopic): 299.1018 | AlogP: 1.96 | #Rotatable Bonds: 5 |
| Polar Surface Area: 113.28 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.12 | CX Basic pKa: 1.35 | CX LogP: 2.22 | CX LogD: 2.21 |
| Aromatic Rings: 2 | Heavy Atoms: 22 | QED Weighted: 0.50 | Np Likeness Score: -2.20 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):