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ID: ALA286734
Max Phase: Preclinical
Molecular Formula: C11H15ClFN5O5
Molecular Weight: 351.72
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COC(CCNC(=O)N(CCCl)N=O)n1c(=O)[nH]cc(F)c1=O
Standard InChI: InChI=1S/C11H15ClFN5O5/c1-23-8(18-9(19)7(13)6-15-11(18)21)2-4-14-10(20)17(16-22)5-3-12/h6,8H,2-5H2,1H3,(H,14,20)(H,15,21)
Standard InChI Key: LJVORMKSLRUMSS-UHFFFAOYSA-N
Associated Targets(non-human)
MAC13 45 Activities
MAC15A 81 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: 351.72 | Molecular Weight (Monoisotopic): 351.0746 | AlogP: 0.14 | #Rotatable Bonds: 8 |
| Polar Surface Area: 125.86 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 10 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.44 | CX Basic pKa: | CX LogP: 0.30 | CX LogD: 0.27 |
| Aromatic Rings: 1 | Heavy Atoms: 23 | QED Weighted: 0.39 | Np Likeness Score: -0.71 |
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):