ID: ALA2440214
Chembl Id: CHEMBL2440214
Cas Number: 321688-23-7
PubChem CID: 706340
Max Phase: Preclinical
Molecular Formula: C18H21NO5
Molecular Weight: 331.37
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COc1cc(C(=O)Nc2c(C)cc(O)cc2C)cc(OC)c1OC
Standard InChI: InChI=1S/C18H21NO5/c1-10-6-13(20)7-11(2)16(10)19-18(21)12-8-14(22-3)17(24-5)15(9-12)23-4/h6-9,20H,1-5H3,(H,19,21)
Standard InChI Key: FBBWTDONNXQBPT-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: 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: 331.37 | Molecular Weight (Monoisotopic): 331.1420 | AlogP: 3.29 | #Rotatable Bonds: 5 |
| Polar Surface Area: 77.02 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 9.68 | CX Basic pKa: ┄ | CX LogP: 3.32 | CX LogD: 3.31 |
| Aromatic Rings: 2 | Heavy Atoms: 24 | QED Weighted: 0.82 | Np Likeness Score: -0.34 |
| 1. Rouhana J, Hoh F, Estaran S, Henriquet C, Boublik Y, Kerkour A, Trouillard R, Martinez J, Pugnière M, Padilla A, Chavanieu A.. (2013) Fragment-based identification of a locus in the Sec7 domain of Arno for the design of protein-protein interaction inhibitors., 56 (21): [PMID:24112024] [10.1021/jm4009357] |
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