| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA31034
Max Phase: Preclinical
Molecular Formula: C8H16ClN3O4S
Molecular Weight: 285.75
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CN(C)S(=O)(=O)CCNC(=O)C(CCCl)N=O
Standard InChI: InChI=1S/C8H16ClN3O4S/c1-12(2)17(15,16)6-5-10-8(13)7(11-14)3-4-9/h7H,3-6H2,1-2H3,(H,10,13)
Standard InChI Key: AZJMYSNVKQNPBA-UHFFFAOYSA-N
Associated Targets(non-human)
MAC13 45 Activities
MAC15A 81 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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: 285.75 | Molecular Weight (Monoisotopic): 285.0550 | AlogP: -0.24 | #Rotatable Bonds: 8 |
| Polar Surface Area: 95.91 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.99 | CX Basic pKa: | CX LogP: -1.32 | CX LogD: -1.32 |
| Aromatic Rings: 0 | Heavy Atoms: 17 | QED Weighted: 0.49 | Np Likeness Score: -1.06 |
References
| 1. McElhinney RS, McCormick JE, Bibby MC, Double JA, Radacic M, Dumont P.. (1996) Nucleoside analogs. 14. The synthesis of antitumor activity in mice of molecular combinations of 5-fluorouracil and N-(2-Chloroethyl)-N-nitrosourea moieties separated by a three-carbon chain., 39 (7): [PMID:8691470] [10.1021/jm9507237] |
Source
Source(1):