| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA31417
Max Phase: Preclinical
Molecular Formula: C14H21ClFN5O5
Molecular Weight: 393.80
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)(C)OC(CCNC(=O)N(CCCl)N=O)n1cc(F)c(=O)[nH]c1=O
Standard InChI: InChI=1S/C14H21ClFN5O5/c1-14(2,3)26-10(20-8-9(16)11(22)18-13(20)24)4-6-17-12(23)21(19-25)7-5-15/h8,10H,4-7H2,1-3H3,(H,17,23)(H,18,22,24)
Standard InChI Key: AGYCGZRCTZYTEC-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 |
|---|
Mus musculus 284745 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 393.80 | Molecular Weight (Monoisotopic): 393.1215 | AlogP: 1.31 | #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: 8.08 | CX Basic pKa: | CX LogP: 1.36 | CX LogD: 1.28 |
| Aromatic Rings: 1 | Heavy Atoms: 26 | QED Weighted: 0.39 | Np Likeness Score: -0.66 |
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):