| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4446605
Max Phase: Preclinical
Molecular Formula: C12H14IN3O4
Molecular Weight: 391.17
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Nc1ccnc2c1c(I)cn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
Standard InChI: InChI=1S/C12H14IN3O4/c13-5-3-16(11-8(5)6(14)1-2-15-11)12-10(19)9(18)7(4-17)20-12/h1-3,7,9-10,12,17-19H,4H2,(H2,14,15)/t7-,9-,10-,12-/m1/s1
Standard InChI Key: JRMBXNTTWGHDTQ-UGKPPGOTSA-N
Associated Targets(Human)
Cytochrome P450 380 Activities
UDP-glucuronosyltransferases (UGTs) 67 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Associated Targets(non-human)
Trypanosoma cruzi 99888 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
L929 3802 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: 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: 391.17 | Molecular Weight (Monoisotopic): 391.0029 | AlogP: -0.17 | #Rotatable Bonds: 2 |
| Polar Surface Area: 113.76 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.46 | CX Basic pKa: 7.00 | CX LogP: -0.24 | CX LogD: -0.37 |
| Aromatic Rings: 2 | Heavy Atoms: 20 | QED Weighted: 0.53 | Np Likeness Score: 0.92 |
References
| 1. Lin C, Hulpia F, da Silva CF, Batista DDGJ, Van Hecke K, Maes L, Caljon G, Soeiro MNC, Van Calenbergh S.. (2019) Discovery of Pyrrolo[2,3-b]pyridine (1,7-Dideazapurine) Nucleoside Analogues as Anti-Trypanosoma cruzi Agents., 62 (19): [PMID:31495177] [10.1021/acs.jmedchem.9b01275] |
Source
Source(1):