ID: ALA2337552
Chembl Id: CHEMBL2337552
PubChem CID: 54592205
Max Phase: Preclinical
Molecular Formula: C18H20N2O2
Molecular Weight: 296.37
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cc1ccc(C)n1[C@@H](CC(=O)O)Cc1c[nH]c2ccccc12
Standard InChI: InChI=1S/C18H20N2O2/c1-12-7-8-13(2)20(12)15(10-18(21)22)9-14-11-19-17-6-4-3-5-16(14)17/h3-8,11,15,19H,9-10H2,1-2H3,(H,21,22)/t15-/m1/s1
Standard InChI Key: NXFPHEKDOYHPIB-OAHLLOKOSA-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: 296.37 | Molecular Weight (Monoisotopic): 296.1525 | AlogP: 3.84 | #Rotatable Bonds: 5 |
| Polar Surface Area: 58.02 | Molecular Species: ACID | HBA: 2 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 4.91 | CX Basic pKa: ┄ | CX LogP: 3.56 | CX LogD: 1.11 |
| Aromatic Rings: 3 | Heavy Atoms: 22 | QED Weighted: 0.75 | Np Likeness Score: -0.43 |
| 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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