| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4091135
Max Phase: Preclinical
Molecular Formula: C25H26F3N5O3
Molecular Weight: 501.51
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C1Nc2c(cccc2C(F)(F)F)/C1=C1/Nc2ccccc2/C1=N\OCCN1CCN(CCO)CC1
Standard InChI: InChI=1S/C25H26F3N5O3/c26-25(27,28)18-6-3-5-17-20(24(35)30-21(17)18)23-22(16-4-1-2-7-19(16)29-23)31-36-15-13-33-10-8-32(9-11-33)12-14-34/h1-7,29,34H,8-15H2,(H,30,35)/b23-20-,31-22+
Standard InChI Key: UQMWZAIKMIUIOM-SQRFWLFSSA-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: 501.51 | Molecular Weight (Monoisotopic): 501.1988 | AlogP: 2.82 | #Rotatable Bonds: 6 |
| Polar Surface Area: 89.43 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 3 |
| #RO5 Violations: 1 | HBA (Lipinski): 8 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 10.07 | CX Basic pKa: 7.49 | CX LogP: 2.23 | CX LogD: 1.87 |
| Aromatic Rings: 2 | Heavy Atoms: 36 | QED Weighted: 0.32 | Np Likeness Score: -0.45 |
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):