| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4082833
Max Phase: Preclinical
Molecular Formula: C24H22F3N5O4
Molecular Weight: 501.47
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C1Nc2c(cccc2C(F)(F)F)/C1=C1/Nc2ccc(C(=O)O)cc2/C1=N\OCCN1CCNCC1
Standard InChI: InChI=1S/C24H22F3N5O4/c25-24(26,27)16-3-1-2-14-18(22(33)30-19(14)16)21-20(31-36-11-10-32-8-6-28-7-9-32)15-12-13(23(34)35)4-5-17(15)29-21/h1-5,12,28-29H,6-11H2,(H,30,33)(H,34,35)/b21-18-,31-20+
Standard InChI Key: YOYMCHALZIJQRO-OBYLKTCKSA-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: 501.47 | Molecular Weight (Monoisotopic): 501.1624 | AlogP: 2.82 | #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: 4.57 | CX Basic pKa: 9.16 | CX LogP: -0.28 | CX LogD: -0.29 |
| Aromatic Rings: 2 | Heavy Atoms: 36 | QED Weighted: 0.28 | Np Likeness Score: -0.51 |
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):