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SID24786680
ID: ALA1414049
Chembl Id: CHEMBL1414049
Cas Number: 6124-31-8
PubChem CID: 1371626
Max Phase: Preclinical
Molecular Formula: C17H12BrN3O2S2
Molecular Weight: 434.34
Molecule Type: Small molecule
Associated Items:
Names and Identifiers
Canonical SMILES: O=C(CN1C(=O)/C(=C/c2cccc(Br)c2)SC1=S)Nc1cccnc1
Standard InChI: InChI=1S/C17H12BrN3O2S2/c18-12-4-1-3-11(7-12)8-14-16(23)21(17(24)25-14)10-15(22)20-13-5-2-6-19-9-13/h1-9H,10H2,(H,20,22)/b14-8-
Standard InChI Key: CSODQBPDJVOVMB-ZSOIEALJSA-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: 434.34 | Molecular Weight (Monoisotopic): 432.9554 | AlogP: 3.68 | #Rotatable Bonds: 4 |
| Polar Surface Area: 62.30 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 11.19 | CX Basic pKa: 4.38 | CX LogP: 3.43 | CX LogD: 3.43 |
| Aromatic Rings: 2 | Heavy Atoms: 25 | QED Weighted: 0.59 | Np Likeness Score: -2.51 |
References
| 1. PubChem BioAssay data set, |
