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ID: ALA3764886
Max Phase: Preclinical
Molecular Formula: C5H9N9O2
Molecular Weight: 227.19
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: N=C(N)NC(=N)N/C(=N/O)c1nonc1N
Standard InChI: InChI=1S/C5H9N9O2/c6-2-1(13-16-14-2)3(12-15)10-5(9)11-4(7)8/h15H,(H2,6,14)(H6,7,8,9,10,11,12)
Standard InChI Key: QDFLGWBZRQJVTM-UHFFFAOYSA-N
Associated Targets(Human)
BTK Tclin Tyrosine-protein kinase BTK (8973 Activities)
AKT1 Tchem Serine/threonine-protein kinase AKT (9192 Activities)
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PLEKHA1 Tbio Pleckstrin homology domain-containing family A member 1 (2 Activities)
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MDA-MB-231 (73002 Activities)
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Associated Targets(non-human)
Cyth3 Cytohesin-3 (8 Activities)
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Plcd1 1-phosphatidylinositol 4,5-bisphosphate phosphodiesterase delta-1 (5 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: 227.19 | Molecular Weight (Monoisotopic): 227.0879 | AlogP: -2.20 | #Rotatable Bonds: 1 |
| Polar Surface Area: 195.31 | Molecular Species: ZWITTERION | HBA: 8 | HBD: 7 |
| #RO5 Violations: 1 | HBA (Lipinski): 11 | HBD (Lipinski): 9 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 1.43 | CX Basic pKa: 11.30 | CX LogP: -2.25 | CX LogD: -3.66 |
| Aromatic Rings: 1 | Heavy Atoms: 16 | QED Weighted: 0.12 | Np Likeness Score: -0.76 |
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):