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ID: ALA3210867
Max Phase: Preclinical
Molecular Formula: C14H13N7O3
Molecular Weight: 327.30
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(/C=N/n2cncn2)cc1Cn1cc([N+](=O)[O-])cn1
Standard InChI: InChI=1S/C14H13N7O3/c1-24-14-3-2-11(5-17-20-10-15-9-18-20)4-12(14)7-19-8-13(6-16-19)21(22)23/h2-6,8-10H,7H2,1H3/b17-5+
Standard InChI Key: TTZQBZLVDIWQQY-YAXRCOADSA-N
Associated Targets(Human)
Neuropeptide S receptor 15785 Activities
DNA polymerase iota 116820 Activities
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HepG2 196354 Activities
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Associated Targets(non-human)
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: 327.30 | Molecular Weight (Monoisotopic): 327.1080 | AlogP: 1.32 | #Rotatable Bonds: 6 |
| Polar Surface Area: 113.26 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 10 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 0.45 | CX LogP: 1.00 | CX LogD: 1.00 |
| Aromatic Rings: 3 | Heavy Atoms: 24 | QED Weighted: 0.38 | Np Likeness Score: -1.99 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):