ID: ALA5192005
Chembl Id: CHEMBL5192005
PubChem CID: 168288675
Max Phase: Preclinical
Molecular Formula: C20H20Cl2N2O2
Molecular Weight: 391.30
Associated Items:
Canonical SMILES: O=C(NC12CC3CC(CC(C3)C1)C2)c1c[nH]c2cc(Cl)cc(Cl)c2c1=O
Standard InChI: InChI=1S/C20H20Cl2N2O2/c21-13-4-15(22)17-16(5-13)23-9-14(18(17)25)19(26)24-20-6-10-1-11(7-20)3-12(2-10)8-20/h4-5,9-12H,1-3,6-8H2,(H,23,25)(H,24,26)
Standard InChI Key: XPXLCIVJFFMFBT-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 391.30 | Molecular Weight (Monoisotopic): 390.0902 | AlogP: 4.53 | #Rotatable Bonds: 2 |
| Polar Surface Area: 61.96 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 7.29 | CX Basic pKa: ┄ | CX LogP: 4.25 | CX LogD: 3.92 |
| Aromatic Rings: 2 | Heavy Atoms: 26 | QED Weighted: 0.79 | Np Likeness Score: -0.83 |
| 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] |
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