| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4088192
Max Phase: Preclinical
Molecular Formula: C17H10BrN7O2
Molecular Weight: 424.22
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C1Nc2c(Br)cccc2/C1=C1/Nc2ccc(-c3nnn[nH]3)cc2/C1=N\O
Standard InChI: InChI=1S/C17H10BrN7O2/c18-10-3-1-2-8-12(17(26)20-13(8)10)15-14(23-27)9-6-7(4-5-11(9)19-15)16-21-24-25-22-16/h1-6,19,27H,(H,20,26)(H,21,22,24,25)/b15-12-,23-14+
Standard InChI Key: ZMYDHVSACXOOPR-XUGFXQJUSA-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: 424.22 | Molecular Weight (Monoisotopic): 423.0079 | AlogP: 2.60 | #Rotatable Bonds: 1 |
| Polar Surface Area: 128.18 | Molecular Species: ACID | HBA: 7 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 4.35 | CX Basic pKa: 0.18 | CX LogP: 1.84 | CX LogD: -0.64 |
| Aromatic Rings: 3 | Heavy Atoms: 27 | QED Weighted: 0.27 | Np Likeness Score: -0.65 |
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):