| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4094305
Max Phase: Preclinical
Molecular Formula: C19H14BrN3O3
Molecular Weight: 412.24
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(=O)O/N=C1C(=C2/C(=O)Nc3cc(Br)c(C)cc32)/Nc2ccccc2/1
Standard InChI: InChI=1S/C19H14BrN3O3/c1-9-7-12-15(8-13(9)20)22-19(25)16(12)18-17(23-26-10(2)24)11-5-3-4-6-14(11)21-18/h3-8,21H,1-2H3,(H,22,25)/b18-16-,23-17+
Standard InChI Key: LQKYIKKSTNBSJC-IMVJFLJXSA-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: 412.24 | Molecular Weight (Monoisotopic): 411.0219 | AlogP: 3.81 | #Rotatable Bonds: 1 |
| Polar Surface Area: 79.79 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.67 | CX Basic pKa: 2.33 | CX LogP: 3.22 | CX LogD: 3.22 |
| Aromatic Rings: 2 | Heavy Atoms: 26 | QED Weighted: 0.42 | Np Likeness Score: -0.04 |
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):