| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4466668
Max Phase: Preclinical
Molecular Formula: C21H22FN3O8
Molecular Weight: 463.42
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COC1=CC(=O)c2c(c(Cn3c(=O)c(F)cn([C@H]4C[C@H](O)[C@@H](CO)O4)c3=O)c(C)n2C)C1=O
Standard InChI: InChI=1S/C21H22FN3O8/c1-9-10(17-18(23(9)2)13(28)4-14(32-3)19(17)29)6-25-20(30)11(22)7-24(21(25)31)16-5-12(27)15(8-26)33-16/h4,7,12,15-16,26-27H,5-6,8H2,1-3H3/t12-,15+,16+/m0/s1
Standard InChI Key: WLJADVHZCIKGGW-APHBMKBZSA-N
Associated Targets(Human)
NADPH--cytochrome P450 reductase 112 Activities
A549 127892 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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: 463.42 | Molecular Weight (Monoisotopic): 463.1391 | AlogP: -0.61 | #Rotatable Bonds: 5 |
| Polar Surface Area: 141.99 | Molecular Species: NEUTRAL | HBA: 11 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 11 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 13.89 | CX Basic pKa: | CX LogP: -0.83 | CX LogD: -0.83 |
| Aromatic Rings: 2 | Heavy Atoms: 33 | QED Weighted: 0.60 | Np Likeness Score: 0.62 |
References
| 1. Jiho Y, Kurihara R, Kawai K, Yamada H, Uto Y, Tanabe K.. (2019) Enzymatic activation of indolequinone-substituted 5-fluorodeoxyuridine prodrugs in hypoxic cells., 29 (11): [PMID:30975626] [10.1016/j.bmcl.2019.04.003] |
Source
Source(1):