| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4084058
Max Phase: Preclinical
Molecular Formula: C20H13BrN4O6
Molecular Weight: 485.25
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(=O)O/N=C1C(=C2/C(=O)N(C(C)=O)c3cc(Br)c([N+](=O)[O-])cc32)/Nc2ccccc2/1
Standard InChI: InChI=1S/C20H13BrN4O6/c1-9(26)24-15-8-13(21)16(25(29)30)7-12(15)17(20(24)28)19-18(23-31-10(2)27)11-5-3-4-6-14(11)22-19/h3-8,22H,1-2H3/b19-17-,23-18+
Standard InChI Key: TZQPBCAEMVBTNC-LCLDVOFVSA-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: 485.25 | Molecular Weight (Monoisotopic): 484.0018 | AlogP: 3.35 | #Rotatable Bonds: 2 |
| Polar Surface Area: 131.21 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 10 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.33 | CX Basic pKa: 1.90 | CX LogP: 2.27 | CX LogD: 2.27 |
| Aromatic Rings: 2 | Heavy Atoms: 31 | QED Weighted: 0.30 | Np Likeness Score: -0.40 |
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):