The store will not work correctly when cookies are disabled.
SID14725821
ID: ALA1400069
Chembl Id: CHEMBL1400069
PubChem CID: 1082178
Max Phase: Preclinical
Molecular Formula: C19H25ClN4O2S
Molecular Weight: 408.96
Molecule Type: Small molecule
Associated Items:
Names and Identifiers
Canonical SMILES: CCn1c(CNc2ccc(Cl)cc2)nnc1SCC(=O)OC1CCCCC1
Standard InChI: InChI=1S/C19H25ClN4O2S/c1-2-24-17(12-21-15-10-8-14(20)9-11-15)22-23-19(24)27-13-18(25)26-16-6-4-3-5-7-16/h8-11,16,21H,2-7,12-13H2,1H3
Standard InChI Key: WJVDRVKZRSDMSC-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: 408.96 | Molecular Weight (Monoisotopic): 408.1387 | AlogP: 4.53 | #Rotatable Bonds: 8 |
| Polar Surface Area: 69.04 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 2.42 | CX LogP: 3.77 | CX LogD: 3.77 |
| Aromatic Rings: 2 | Heavy Atoms: 27 | QED Weighted: 0.51 | Np Likeness Score: -1.94 |
References
| 1. PubChem BioAssay data set, |
