| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4094787
Max Phase: Preclinical
Molecular Formula: C17H12IN3O2
Molecular Weight: 417.21
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CN1C(=O)/C(=C2\Nc3ccccc3\C2=N/O)c2cccc(I)c21
Standard InChI: InChI=1S/C17H12IN3O2/c1-21-16-10(6-4-7-11(16)18)13(17(21)22)15-14(20-23)9-5-2-3-8-12(9)19-15/h2-8,19,23H,1H3/b15-13-,20-14+
Standard InChI Key: FQUNELRLVZYMHC-WAVHTBQISA-N
Associated Targets(Human)
KCL-22 265 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: 417.21 | Molecular Weight (Monoisotopic): 416.9974 | AlogP: 3.28 | #Rotatable Bonds: 0 |
| Polar Surface Area: 64.93 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 6.92 | CX Basic pKa: 1.00 | CX LogP: 2.59 | CX LogD: 1.99 |
| Aromatic Rings: 2 | Heavy Atoms: 23 | QED Weighted: 0.30 | Np Likeness Score: -0.05 |
References
| 1. Gaboriaud-Kolar N, Myrianthopoulos V, Vougogiannopoulou K, Gerolymatos P, Horne DA, Jove R, Mikros E, Nam S, Skaltsounis AL.. (2016) Natural-Based Indirubins Display Potent Cytotoxicity toward Wild-Type and T315I-Resistant Leukemia Cell Lines., 79 (10): [PMID:27726390] [10.1021/acs.jnatprod.6b00285] |
Source
Source(1):