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SID47201557
ID: ALA1471900
Chembl Id: CHEMBL1471900
Cas Number: 95498-44-5
PubChem CID: 2840997
Max Phase: Preclinical
Molecular Formula: C14H17ClN2O2
Molecular Weight: 280.75
Molecule Type: Small molecule
Associated Items:
Names and Identifiers
Canonical SMILES: CCN(CC)C1CC(=O)N(c2cccc(Cl)c2)C1=O
Standard InChI: InChI=1S/C14H17ClN2O2/c1-3-16(4-2)12-9-13(18)17(14(12)19)11-7-5-6-10(15)8-11/h5-8,12H,3-4,9H2,1-2H3
Standard InChI Key: YWEWLRSYNNFWSA-UHFFFAOYSA-N
Associated Targets(Human)
Associated Targets(non-human)
Molecule Features
| 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 |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Calculated Properties
| Molecular Weight: 280.75 | Molecular Weight (Monoisotopic): 280.0979 | AlogP: 2.31 | #Rotatable Bonds: 4 |
| Polar Surface Area: 40.62 | Molecular Species: NEUTRAL | HBA: 3 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 13.79 | CX Basic pKa: 7.55 | CX LogP: 2.20 | CX LogD: 1.82 |
| Aromatic Rings: 1 | Heavy Atoms: 19 | QED Weighted: 0.79 | Np Likeness Score: -1.56 |
References
| 1. PubChem BioAssay data set, |
| 2. (2016) Small molecules inhibiting oncoprotein Myc, |
