ID: ALA3800448
Chembl Id: CHEMBL3800448
PubChem CID: 127047185
Max Phase: Preclinical
Molecular Formula: C17H16N2O2
Molecular Weight: 280.33
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC(O)c1cccc(NC(=O)c2cc3ccccc3[nH]2)c1
Standard InChI: InChI=1S/C17H16N2O2/c1-11(20)12-6-4-7-14(9-12)18-17(21)16-10-13-5-2-3-8-15(13)19-16/h2-11,19-20H,1H3,(H,18,21)
Standard InChI Key: YVUUPGPELJCKGO-UHFFFAOYSA-N
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| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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| Molecular Weight: 280.33 | Molecular Weight (Monoisotopic): 280.1212 | AlogP: 3.47 | #Rotatable Bonds: 3 |
| Polar Surface Area: 65.12 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.90 | CX Basic pKa: | CX LogP: 2.73 | CX LogD: 2.73 |
| Aromatic Rings: 3 | Heavy Atoms: 21 | QED Weighted: 0.69 | Np Likeness Score: -1.09 |
| 1. Sweidan K, Sabbah DA, Bardaweel S, Dush KA, Sheikha GA, Mubarak MS.. (2016) Computer-aided design, synthesis, and biological evaluation of new indole-2-carboxamide derivatives as PI3Kα/EGFR inhibitors., 26 (11): [PMID:27084677] [10.1016/j.bmcl.2016.04.011] |
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