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SID14736582
ID: ALA1559459
Chembl Id: CHEMBL1559459
PubChem CID: 135414629
Max Phase: Preclinical
Molecular Formula: C15H16BrClN2O2S
Molecular Weight: 403.73
Molecule Type: Small molecule
Associated Items:
Names and Identifiers
Canonical SMILES: Cc1cc(Cl)c(OCCCSc2nc(C)cc(O)n2)c(Br)c1
Standard InChI: InChI=1S/C15H16BrClN2O2S/c1-9-6-11(16)14(12(17)7-9)21-4-3-5-22-15-18-10(2)8-13(20)19-15/h6-8H,3-5H2,1-2H3,(H,18,19,20)
Standard InChI Key: CNHRXDHKSPZRDK-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: 403.73 | Molecular Weight (Monoisotopic): 401.9804 | AlogP: 4.78 | #Rotatable Bonds: 6 |
| Polar Surface Area: 55.24 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 12.26 | CX Basic pKa: 1.82 | CX LogP: 5.27 | CX LogD: 5.27 |
| Aromatic Rings: 2 | Heavy Atoms: 22 | QED Weighted: 0.43 | Np Likeness Score: -1.75 |
References
| 1. PubChem BioAssay data set, |
| 2. PubChem BioAssay data set, |
