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ID: ALA3278441
Max Phase: Preclinical
Molecular Formula: C10H16N3O3PS
Molecular Weight: 289.30
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCOP(=S)(N/N=C/c1cccc[n+]1[O-])OCC
Standard InChI: InChI=1S/C10H16N3O3PS/c1-3-15-17(18,16-4-2)12-11-9-10-7-5-6-8-13(10)14/h5-9H,3-4H2,1-2H3,(H,12,18)/b11-9+
Standard InChI Key: PJEYHPKSDZOQQE-PKNBQFBNSA-N
Associated Targets(non-human)
Ehrlich 1318 Activities
Sarcoma-180 387 Activities
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P388 20296 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: 289.30 | Molecular Weight (Monoisotopic): 289.0650 | AlogP: 1.54 | #Rotatable Bonds: 7 |
| Polar Surface Area: 69.79 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.16 | CX Basic pKa: 0.61 | CX LogP: 1.15 | CX LogD: 1.15 |
| Aromatic Rings: 1 | Heavy Atoms: 18 | QED Weighted: 0.27 | Np Likeness Score: -0.60 |
References
| 1. Cates LA, Good DJ, Jones GS, Lemke TL.. (1978) Phosphorus-nitrogen compounds. 22. Synthesis and antitumor activity of arylsulfonylhydrazone analogues., 21 (11): [PMID:722720] [10.1021/jm00209a011] |
Source
Source(1):