ID: ALA3774671
Chembl Id: CHEMBL3774671
Cas Number: 105294-80-2
PubChem CID: 836041
Max Phase: Preclinical
Molecular Formula: C10H13NO2
Molecular Weight: 179.22
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC(C)C(=O)Nc1ccccc1O
Standard InChI: InChI=1S/C10H13NO2/c1-7(2)10(13)11-8-5-3-4-6-9(8)12/h3-7,12H,1-2H3,(H,11,13)
Standard InChI Key: HFHKGYSSGAHTMV-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: 179.22 | Molecular Weight (Monoisotopic): 179.0946 | AlogP: 1.99 | #Rotatable Bonds: 2 |
| 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: 8.79 | CX Basic pKa: ┄ | CX LogP: 2.15 | CX LogD: 2.13 |
| Aromatic Rings: 1 | Heavy Atoms: 13 | QED Weighted: 0.68 | Np Likeness Score: -0.91 |
| 1. Uesato S, Matsuura Y, Matsue S, Sumiyoshi T, Hirata Y, Takemoto S, Kawaratani Y, Yamai Y, Ishida K, Sasaki T, Enari M.. (2016) Discovery of new low-molecular-weight p53-Mdmx disruptors and their anti-cancer activities., 24 (8): [PMID:27010502] [10.1016/j.bmc.2016.03.021] |
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