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ID: ALA1345812
Max Phase: Preclinical
Molecular Formula: C16H19ClN2O2
Molecular Weight: 270.33
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCOC(=O)Cn1c2c(c(=N)c3ccccc31)CCC2.Cl
Standard InChI: InChI=1S/C16H18N2O2.ClH/c1-2-20-15(19)10-18-13-8-4-3-6-11(13)16(17)12-7-5-9-14(12)18;/h3-4,6,8,17H,2,5,7,9-10H2,1H3;1H
Standard InChI Key: BWHFKIIXGMBCDC-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 |
|---|
Properties
| Molecular Weight: 270.33 | Molecular Weight (Monoisotopic): 270.1368 | AlogP: 2.17 | #Rotatable Bonds: 3 |
| Polar Surface Area: 55.08 | Molecular Species: BASE | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 9.45 | CX LogP: 2.44 | CX LogD: 0.40 |
| Aromatic Rings: 2 | Heavy Atoms: 20 | QED Weighted: 0.87 | Np Likeness Score: -0.87 |
References
| 1. PubChem BioAssay data set, |
