| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4104491
Max Phase: Preclinical
Molecular Formula: C22H23BrN4O2
Molecular Weight: 455.36
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCN(CC)CCO/N=C1C(=C2/C(=O)Nc3c(Br)cccc32)/Nc2ccccc2/1
Standard InChI: InChI=1S/C22H23BrN4O2/c1-3-27(4-2)12-13-29-26-20-14-8-5-6-11-17(14)24-21(20)18-15-9-7-10-16(23)19(15)25-22(18)28/h5-11,24H,3-4,12-13H2,1-2H3,(H,25,28)/b21-18-,26-20+
Standard InChI Key: GNLAABBVRGFQSR-RIEBGXCZSA-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: 455.36 | Molecular Weight (Monoisotopic): 454.1004 | AlogP: 4.30 | #Rotatable Bonds: 6 |
| Polar Surface Area: 65.96 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.15 | CX Basic pKa: 8.37 | CX LogP: 3.55 | CX LogD: 2.66 |
| Aromatic Rings: 2 | Heavy Atoms: 29 | QED Weighted: 0.39 | Np Likeness Score: -0.42 |
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):