ID: ALA432469
Chembl Id: CHEMBL432469
PubChem CID: 44279703
Max Phase: Preclinical
Molecular Formula: C12H17ClFN5O6
Molecular Weight: 381.75
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=NN(CCCl)C(=O)NCCOC(CCO)n1cc(F)c(=O)[nH]c1=O
Standard InChI: InChI=1S/C12H17ClFN5O6/c13-2-4-19(17-24)11(22)15-3-6-25-9(1-5-20)18-7-8(14)10(21)16-12(18)23/h7,9,20H,1-6H2,(H,15,22)(H,16,21,23)
Standard InChI Key: UQPOXGBUWZIYLG-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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| Molecular Weight: 381.75 | Molecular Weight (Monoisotopic): 381.0851 | AlogP: -0.49 | #Rotatable Bonds: 10 |
| Polar Surface Area: 146.09 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 3 |
| #RO5 Violations: ┄ | HBA (Lipinski): 11 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 8.08 | CX Basic pKa: ┄ | CX LogP: -0.39 | CX LogD: -0.47 |
| Aromatic Rings: 1 | Heavy Atoms: 25 | QED Weighted: 0.22 | Np Likeness Score: -0.66 |
| 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] |
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