| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4102977
Max Phase: Preclinical
Molecular Formula: C17H11BrN4O3
Molecular Weight: 399.20
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C1Nc2c(Br)cccc2/C1=C1/Nc2ccc(/C=N/O)cc2/C1=N\O
Standard InChI: InChI=1S/C17H11BrN4O3/c18-11-3-1-2-9-13(17(23)21-14(9)11)16-15(22-25)10-6-8(7-19-24)4-5-12(10)20-16/h1-7,20,24-25H,(H,21,23)/b16-13-,19-7+,22-15+
Standard InChI Key: VNKDWVYACUXTCR-ZOTUKDAPSA-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: 399.20 | Molecular Weight (Monoisotopic): 398.0015 | AlogP: 3.22 | #Rotatable Bonds: 1 |
| Polar Surface Area: 106.31 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 6.52 | CX Basic pKa: 2.07 | CX LogP: 2.29 | CX LogD: 1.25 |
| Aromatic Rings: 2 | Heavy Atoms: 25 | QED Weighted: 0.26 | Np Likeness Score: -0.02 |
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):