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SID858609
ID: ALA1509423
Chembl Id: CHEMBL1509423
Cas Number: 39181-51-6
PubChem CID: 659915
Max Phase: Preclinical
Molecular Formula: C9H7Cl2N3S
Molecular Weight: 260.15
Molecule Type: Small molecule
Associated Items:
Names and Identifiers
Canonical SMILES: Nc1nnc(Cc2ccc(Cl)c(Cl)c2)s1
Standard InChI: InChI=1S/C9H7Cl2N3S/c10-6-2-1-5(3-7(6)11)4-8-13-14-9(12)15-8/h1-3H,4H2,(H2,12,14)
Standard InChI Key: DAYHQPPTGMEUTM-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: 260.15 | Molecular Weight (Monoisotopic): 258.9738 | AlogP: 3.02 | #Rotatable Bonds: 2 |
| Polar Surface Area: 51.80 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 3 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 1.04 | CX LogP: 2.77 | CX LogD: 2.77 |
| Aromatic Rings: 2 | Heavy Atoms: 15 | QED Weighted: 0.90 | Np Likeness Score: -1.96 |
References
| 1. PubChem BioAssay data set, |
