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ID: ALA3214211
Max Phase: Preclinical
Molecular Formula: C10H13N7O
Molecular Weight: 247.26
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1nn(C)cc1/C=N/NC(=O)Cn1cncn1
Standard InChI: InChI=1S/C10H13N7O/c1-8-9(4-16(2)15-8)3-12-14-10(18)5-17-7-11-6-13-17/h3-4,6-7H,5H2,1-2H3,(H,14,18)/b12-3+
Standard InChI Key: HOTLAGCFDIVUSM-KGVSQERTSA-N
Associated Targets(Human)
HepG2 196354 Activities
Geminin 128009 Activities
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Associated Targets(non-human)
Thioredoxin glutathione reductase 28579 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: 247.26 | Molecular Weight (Monoisotopic): 247.1182 | AlogP: -0.53 | #Rotatable Bonds: 4 |
| Polar Surface Area: 89.99 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.63 | CX Basic pKa: 2.77 | CX LogP: -0.92 | CX LogD: -0.92 |
| Aromatic Rings: 2 | Heavy Atoms: 18 | QED Weighted: 0.58 | Np Likeness Score: -3.13 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):