| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3350549
Max Phase: Preclinical
Molecular Formula: C9H12IN3O4
Molecular Weight: 353.12
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C[C@H]1O[C@@H](n2cc(I)c(N)nc2=O)[C@H](O)[C@@H]1O
Standard InChI: InChI=1S/C9H12IN3O4/c1-3-5(14)6(15)8(17-3)13-2-4(10)7(11)12-9(13)16/h2-3,5-6,8,14-15H,1H3,(H2,11,12,16)/t3-,5-,6-,8-/m1/s1
Standard InChI Key: YMFSDPSSPUNGFD-ZIYNGMLESA-N
Associated Targets(Human)
Cytidine deaminase 97 Activities
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: 353.12 | Molecular Weight (Monoisotopic): 352.9873 | AlogP: -0.93 | #Rotatable Bonds: 1 |
| Polar Surface Area: 110.60 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.59 | CX Basic pKa: | CX LogP: -0.76 | CX LogD: -0.76 |
| Aromatic Rings: 1 | Heavy Atoms: 17 | QED Weighted: 0.56 | Np Likeness Score: 1.08 |
References
| 1. Hattori K, Kohchi Y, Oikawa N, Suda H, Ura M, Ishikawa T, Miwa M, Endoh M, Eda H, Tanimura H, Kawashima A, Horii I, Ishitsuka H, Shimma N.. (2003) Design and synthesis of the tumor-activated prodrug of dihydropyrimidine dehydrogenase (DPD) inhibitor, RO0094889 for combination therapy with capecitabine., 13 (5): [PMID:12617910] [10.1016/s0960-894x(02)01082-x] |
Source
Source(1):