ID: ALA2337551
Chembl Id: CHEMBL2337551
PubChem CID: 1478111
Max Phase: Preclinical
Molecular Formula: C16H17NO4
Molecular Weight: 287.31
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cc1ccc(C)n1[C@@H](CC(=O)O)c1ccc2c(c1)OCO2
Standard InChI: InChI=1S/C16H17NO4/c1-10-3-4-11(2)17(10)13(8-16(18)19)12-5-6-14-15(7-12)21-9-20-14/h3-7,13H,8-9H2,1-2H3,(H,18,19)/t13-/m0/s1
Standard InChI Key: SBOQSCPRBVKOEJ-ZDUSSCGKSA-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: 287.31 | Molecular Weight (Monoisotopic): 287.1158 | AlogP: 2.90 | #Rotatable Bonds: 4 |
| Polar Surface Area: 60.69 | Molecular Species: ACID | HBA: 4 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 4.13 | CX Basic pKa: ┄ | CX LogP: 2.80 | CX LogD: -0.28 |
| Aromatic Rings: 2 | Heavy Atoms: 21 | QED Weighted: 0.94 | Np Likeness Score: -0.42 |
| 1. Gordon CP, Williams P, Chan WC.. (2013) Attenuating Staphylococcus aureus virulence gene regulation: a medicinal chemistry perspective., 56 (4): [PMID:23294220] [10.1021/jm3014635] |
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