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SID14740937
ID: ALA1596504
Chembl Id: CHEMBL1596504
PubChem CID: 724562
Max Phase: Preclinical
Molecular Formula: C12H13Cl2N3S
Molecular Weight: 302.23
Molecule Type: Small molecule
Associated Items:
Names and Identifiers
Canonical SMILES: CCCc1n[nH]c(SCc2ccc(Cl)cc2Cl)n1
Standard InChI: InChI=1S/C12H13Cl2N3S/c1-2-3-11-15-12(17-16-11)18-7-8-4-5-9(13)6-10(8)14/h4-6H,2-3,7H2,1H3,(H,15,16,17)
Standard InChI Key: NODLWPCSGXPZNT-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: 302.23 | Molecular Weight (Monoisotopic): 301.0207 | AlogP: 4.36 | #Rotatable Bonds: 5 |
| Polar Surface Area: 41.57 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 9.16 | CX Basic pKa: 1.08 | CX LogP: 5.30 | CX LogD: 5.30 |
| Aromatic Rings: 2 | Heavy Atoms: 18 | QED Weighted: 0.83 | Np Likeness Score: -2.50 |
References
| 1. PubChem BioAssay data set, |
