| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA30676
Max Phase: Preclinical
Molecular Formula: C12H15ClFN5O6S
Molecular Weight: 411.80
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=NN(CCCl)C(=O)NCCC(SCC(=O)O)n1cc(F)c(=O)[nH]c1=O
Standard InChI: InChI=1S/C12H15ClFN5O6S/c13-2-4-19(17-25)11(23)15-3-1-8(26-6-9(20)21)18-5-7(14)10(22)16-12(18)24/h5,8H,1-4,6H2,(H,15,23)(H,20,21)(H,16,22,24)
Standard InChI Key: DNAHPDZHSFNNRU-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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Mus musculus 284745 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: 411.80 | Molecular Weight (Monoisotopic): 411.0416 | AlogP: 0.31 | #Rotatable Bonds: 10 |
| Polar Surface Area: 153.93 | Molecular Species: ACID | HBA: 8 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 11 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 3.82 | CX Basic pKa: | CX LogP: 0.18 | CX LogD: -3.15 |
| Aromatic Rings: 1 | Heavy Atoms: 26 | QED Weighted: 0.28 | Np Likeness Score: -0.73 |
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):