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SID17514809
ID: ALA3213272
Chembl Id: CHEMBL3213272
Cas Number: 474628-33-6
PubChem CID: 12005901
Max Phase: Preclinical
Molecular Formula: C18H17BrCl2N2OS
Molecular Weight: 379.31
Molecule Type: Small molecule
Associated Items:
Names and Identifiers
Canonical SMILES: Br.O=C(CN1CCS/C1=N/Cc1ccccc1)c1ccc(Cl)c(Cl)c1
Standard InChI: InChI=1S/C18H16Cl2N2OS.BrH/c19-15-7-6-14(10-16(15)20)17(23)12-22-8-9-24-18(22)21-11-13-4-2-1-3-5-13;/h1-7,10H,8-9,11-12H2;1H/b21-18+;
Standard InChI Key: SKTSBHZFNJQGCB-GOSREXKOSA-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: 379.31 | Molecular Weight (Monoisotopic): 378.0360 | AlogP: 4.78 | #Rotatable Bonds: 5 |
| Polar Surface Area: 32.67 | Molecular Species: NEUTRAL | HBA: 3 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 3 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 13.48 | CX Basic pKa: 6.68 | CX LogP: 4.91 | CX LogD: 4.84 |
| Aromatic Rings: 2 | Heavy Atoms: 24 | QED Weighted: 0.70 | Np Likeness Score: -1.30 |
References
| 1. PubChem BioAssay data set, |
