| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5186924
Max Phase: Preclinical
Molecular Formula: C20H21BrN2O2
Molecular Weight: 401.30
Associated Items:
Representations
Canonical SMILES: O=C(NC12CC3CC(CC(C3)C1)C2)c1c[nH]c2cc(Br)ccc2c1=O
Standard InChI: InChI=1S/C20H21BrN2O2/c21-14-1-2-15-17(6-14)22-10-16(18(15)24)19(25)23-20-7-11-3-12(8-20)5-13(4-11)9-20/h1-2,6,10-13H,3-5,7-9H2,(H,22,24)(H,23,25)
Standard InChI Key: PIYOSRSWASFYBD-UHFFFAOYSA-N
Associated Targets(Human)
KNS-42 217 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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: 401.30 | Molecular Weight (Monoisotopic): 400.0786 | AlogP: 3.99 | #Rotatable Bonds: 2 |
| Polar Surface Area: 61.96 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 7.81 | CX Basic pKa: | CX LogP: 3.81 | CX LogD: 3.68 |
| Aromatic Rings: 2 | Heavy Atoms: 25 | QED Weighted: 0.80 | Np Likeness Score: -0.59 |
References
| 1. Alsayed SSR, Suri A, Bailey AW, Lane S, Werry EL, Huang CC, Yu LF, Kassiou M, Sredni ST, Gunosewoyo H.. (2021) Synthesis and antitumour evaluation of indole-2-carboxamides against paediatric brain cancer cells., 12 (11.0): [PMID:34825187] [10.1039/D1MD00065A] |
Source
Source(1):