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SID47204392
ID: ALA1411914
Chembl Id: CHEMBL1411914
PubChem CID: 6502653
Max Phase: Preclinical
Molecular Formula: C17H13ClN2O2
Molecular Weight: 312.76
Molecule Type: Small molecule
Associated Items:
Names and Identifiers
Canonical SMILES: O=Cc1c(O)nc2ccccc2c1NCc1ccc(Cl)cc1
Standard InChI: InChI=1S/C17H13ClN2O2/c18-12-7-5-11(6-8-12)9-19-16-13-3-1-2-4-15(13)20-17(22)14(16)10-21/h1-8,10H,9H2,(H2,19,20,22)
Standard InChI Key: XEUVHCGNKSWIEL-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: 312.76 | Molecular Weight (Monoisotopic): 312.0666 | AlogP: 4.02 | #Rotatable Bonds: 4 |
| Polar Surface Area: 62.22 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 10.56 | CX Basic pKa: 1.86 | CX LogP: 5.24 | CX LogD: 5.24 |
| Aromatic Rings: 3 | Heavy Atoms: 22 | QED Weighted: 0.71 | Np Likeness Score: -0.81 |
References
| 1. PubChem BioAssay data set, |
