| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4089191
Max Phase: Preclinical
Molecular Formula: C23H22BrN5O4
Molecular Weight: 512.36
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C1Nc2c(Br)cccc2/C1=C1/Nc2ccc(C(=O)O)cc2/C1=N\OCCN1CCNCC1
Standard InChI: InChI=1S/C23H22BrN5O4/c24-16-3-1-2-14-18(22(30)27-19(14)16)21-20(28-33-11-10-29-8-6-25-7-9-29)15-12-13(23(31)32)4-5-17(15)26-21/h1-5,12,25-26H,6-11H2,(H,27,30)(H,31,32)/b21-18-,28-20+
Standard InChI Key: UZACIMFYWHFQRU-RYSSSEDHSA-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: 512.36 | Molecular Weight (Monoisotopic): 511.0855 | AlogP: 2.56 | #Rotatable Bonds: 5 |
| Polar Surface Area: 115.29 | Molecular Species: ZWITTERION | HBA: 7 | HBD: 4 |
| #RO5 Violations: 1 | HBA (Lipinski): 9 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 4.59 | CX Basic pKa: 9.17 | CX LogP: -0.39 | CX LogD: -0.40 |
| Aromatic Rings: 2 | Heavy Atoms: 33 | QED Weighted: 0.28 | Np Likeness Score: -0.37 |
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):