ID: ALA1391466
Chembl Id: CHEMBL1391466
PubChem CID: 659449
Max Phase: Preclinical
Molecular Formula: C12H17NO2
Molecular Weight: 207.27
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cc1ccc(C(=O)NCC(C)(C)O)cc1
Standard InChI: InChI=1S/C12H17NO2/c1-9-4-6-10(7-5-9)11(14)13-8-12(2,3)15/h4-7,15H,8H2,1-3H3,(H,13,14)
Standard InChI Key: QGWZZKFRTUKFPH-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: 207.27 | Molecular Weight (Monoisotopic): 207.1259 | AlogP: 1.50 | #Rotatable Bonds: 3 |
| Polar Surface Area: 49.33 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 3 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 1.57 | CX LogD: 1.57 |
| Aromatic Rings: 1 | Heavy Atoms: 15 | QED Weighted: 0.79 | Np Likeness Score: -0.68 |
| 1. PubChem BioAssay data set, |
Source(1):
