| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4091937
Max Phase: Preclinical
Molecular Formula: C24H14BrN5O3
Molecular Weight: 500.31
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: N#Cc1ccc(NC(=O)O/N=C2C(=C3/C(=O)Nc4cc(Br)ccc43)/Nc3ccccc3/2)cc1
Standard InChI: InChI=1S/C24H14BrN5O3/c25-14-7-10-16-19(11-14)29-23(31)20(16)22-21(17-3-1-2-4-18(17)28-22)30-33-24(32)27-15-8-5-13(12-26)6-9-15/h1-11,28H,(H,27,32)(H,29,31)/b22-20-,30-21+
Standard InChI Key: MUDHEWCFRJYKGW-LBEIWGDZSA-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: 500.31 | Molecular Weight (Monoisotopic): 499.0280 | AlogP: 5.06 | #Rotatable Bonds: 2 |
| Polar Surface Area: 115.61 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 3 |
| #RO5 Violations: 2 | HBA (Lipinski): 8 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 10.56 | CX Basic pKa: 1.80 | CX LogP: 4.47 | CX LogD: 4.47 |
| Aromatic Rings: 3 | Heavy Atoms: 33 | QED Weighted: 0.26 | Np Likeness Score: -0.73 |
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):