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ID: ALA3764457
Max Phase: Preclinical
Molecular Formula: C10H10N6O2
Molecular Weight: 246.23
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: N=C(N/C(=N/O)c1nonc1N)c1ccccc1
Standard InChI: InChI=1S/C10H10N6O2/c11-8(6-4-2-1-3-5-6)13-10(14-17)7-9(12)16-18-15-7/h1-5,17H,(H2,12,16)(H2,11,13,14)
Standard InChI Key: HJSCTTBVVQYFAJ-UHFFFAOYSA-N
Associated Targets(Human)
AKT1 Tchem Serine/threonine-protein kinase AKT (9192 Activities)
MDA-MB-231 (73002 Activities)
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Associated Targets(non-human)
Cyth3 Cytohesin-3 (8 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: 246.23 | Molecular Weight (Monoisotopic): 246.0865 | AlogP: 0.40 | #Rotatable Bonds: 2 |
| Polar Surface Area: 133.41 | Molecular Species: ACID | HBA: 7 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 6.24 | CX Basic pKa: 5.38 | CX LogP: 0.21 | CX LogD: -0.69 |
| Aromatic Rings: 2 | Heavy Atoms: 18 | QED Weighted: 0.26 | Np Likeness Score: -0.97 |
References
| 1. Gorai S, Paul S, Sankaran G, Borah R, Santra MK, Manna D. (2015) Inhibition of phosphatidylinositol-3,4,5-trisphosphate binding to the AKT pleckstrin homology domain by 4-amino-1,2,5-oxadiazole derivatives, 6 (10): [10.1039/C5MD00260E] |
Source
Source(1):