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ID: ALA3278438
Max Phase: Preclinical
Molecular Formula: C12H14N3O5P
Molecular Weight: 293.22
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O.O=P(O)(N/N=C/c1cccc[n+]1[O-])Oc1ccccc1
Standard InChI: InChI=1S/C12H12N3O4P.H2O/c16-15-9-5-4-6-11(15)10-13-14-20(17,18)19-12-7-2-1-3-8-12;/h1-10H,(H2,14,17,18);1H2/b13-10+;
Standard InChI Key: BSCYFKOAMLNKJV-RSGUCCNWSA-N
Associated Targets(non-human)
Ehrlich 1318 Activities
Sarcoma-180 387 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: 293.22 | Molecular Weight (Monoisotopic): 293.0565 | AlogP: 1.42 | #Rotatable Bonds: 5 |
| Polar Surface Area: 97.86 | Molecular Species: ACID | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 2.07 | CX Basic pKa: 0.59 | CX LogP: 0.65 | CX LogD: -1.55 |
| Aromatic Rings: 2 | Heavy Atoms: 20 | QED Weighted: 0.29 | Np Likeness Score: -0.30 |
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):