ID: ALA3799332
Chembl Id: CHEMBL3799332
PubChem CID: 127047188
Max Phase: Preclinical
Molecular Formula: C22H18N2O2
Molecular Weight: 342.40
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C(Nc1ccc(C(O)c2ccccc2)cc1)c1cc2ccccc2[nH]1
Standard InChI: InChI=1S/C22H18N2O2/c25-21(15-6-2-1-3-7-15)16-10-12-18(13-11-16)23-22(26)20-14-17-8-4-5-9-19(17)24-20/h1-14,21,24-25H,(H,23,26)
Standard InChI Key: YHPXMHDIUBYUFT-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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: 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 |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 342.40 | Molecular Weight (Monoisotopic): 342.1368 | AlogP: 4.50 | #Rotatable Bonds: 4 |
| 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: 11.89 | CX Basic pKa: | CX LogP: 4.10 | CX LogD: 4.10 |
| Aromatic Rings: 4 | Heavy Atoms: 26 | QED Weighted: 0.51 | Np Likeness Score: -0.79 |
| 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] |
Source(1):
