| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4442049
Max Phase: Preclinical
Molecular Formula: C16H12F9NO4
Molecular Weight: 453.26
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COC1=CC(=O)c2c(c(COC(C(F)(F)F)(C(F)(F)F)C(F)(F)F)c(C)n2C)C1=O
Standard InChI: InChI=1S/C16H12F9NO4/c1-6-7(10-11(26(6)2)8(27)4-9(29-3)12(10)28)5-30-13(14(17,18)19,15(20,21)22)16(23,24)25/h4H,5H2,1-3H3
Standard InChI Key: ZRVGPXMPWDGUOS-UHFFFAOYSA-N
Associated Targets(Human)
NADPH--cytochrome P450 reductase 112 Activities
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: 453.26 | Molecular Weight (Monoisotopic): 453.0623 | AlogP: 4.19 | #Rotatable Bonds: 4 |
| Polar Surface Area: 57.53 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 3.24 | CX LogD: 3.24 |
| Aromatic Rings: 1 | Heavy Atoms: 30 | QED Weighted: 0.64 | Np Likeness Score: 0.37 |
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):