| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4083633
Max Phase: Preclinical
Molecular Formula: C16H9BrN4O4
Molecular Weight: 401.18
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C1Nc2cc(Br)c([N+](=O)[O-])cc2/C1=C1/Nc2ccccc2/C1=N\O
Standard InChI: InChI=1S/C16H9BrN4O4/c17-9-6-11-8(5-12(9)21(24)25)13(16(22)19-11)15-14(20-23)7-3-1-2-4-10(7)18-15/h1-6,18,23H,(H,19,22)/b15-13-,20-14+
Standard InChI Key: RYMWRWQIDDQWDI-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: 401.18 | Molecular Weight (Monoisotopic): 399.9807 | AlogP: 3.32 | #Rotatable Bonds: 1 |
| Polar Surface Area: 116.86 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 6.53 | CX Basic pKa: 0.54 | CX LogP: 2.50 | CX LogD: 1.59 |
| Aromatic Rings: 2 | Heavy Atoms: 25 | QED Weighted: 0.29 | Np Likeness Score: -0.31 |
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):