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SID24783032
ID: ALA1463271
Chembl Id: CHEMBL1463271
PubChem CID: 16188024
Max Phase: Preclinical
Molecular Formula: C21H18N2O2S
Molecular Weight: 362.45
Molecule Type: Small molecule
Associated Items:
Names and Identifiers
Canonical SMILES: Cc1ccc2nc(O)c3cc(C(=O)N(C)c4ccccc4C)sc3c2c1
Standard InChI: InChI=1S/C21H18N2O2S/c1-12-8-9-16-14(10-12)19-15(20(24)22-16)11-18(26-19)21(25)23(3)17-7-5-4-6-13(17)2/h4-11H,1-3H3,(H,22,24)
Standard InChI Key: QFDISVWIKYHPHN-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: 362.45 | Molecular Weight (Monoisotopic): 362.1089 | AlogP: 5.05 | #Rotatable Bonds: 2 |
| Polar Surface Area: 53.43 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 11.62 | CX Basic pKa: 0.49 | CX LogP: 5.41 | CX LogD: 5.41 |
| Aromatic Rings: 4 | Heavy Atoms: 26 | QED Weighted: 0.54 | Np Likeness Score: -1.65 |
References
| 1. PubChem BioAssay data set, |
