ID: ALA30965
Chembl Id: CHEMBL30965
PubChem CID: 10735421
Max Phase: Preclinical
Molecular Formula: C11H16ClN5O5
Molecular Weight: 333.73
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COC(CCNC(=O)N(CCCl)N=O)n1c(=O)cc[nH]c1=O
Standard InChI: InChI=1S/C11H16ClN5O5/c1-22-9(17-8(18)2-5-14-11(17)20)3-6-13-10(19)16(15-21)7-4-12/h2,5,9H,3-4,6-7H2,1H3,(H,13,19)(H,14,20)
Standard InChI Key: XEMUMERSZJGYFF-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 |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 333.73 | Molecular Weight (Monoisotopic): 333.0840 | AlogP: 0.00 | #Rotatable Bonds: 8 |
| Polar Surface Area: 125.86 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 10 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 10.12 | CX Basic pKa: ┄ | CX LogP: 0.10 | CX LogD: 0.10 |
| Aromatic Rings: 1 | Heavy Atoms: 22 | QED Weighted: 0.39 | Np Likeness Score: -0.34 |
| 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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