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SID24787720
ID: ALA1536551
Chembl Id: CHEMBL1536551
Cas Number: 403726-90-9
PubChem CID: 1545986
Max Phase: Preclinical
Molecular Formula: C17H22N4O2S2
Molecular Weight: 378.52
Molecule Type: Small molecule
Associated Items:
Names and Identifiers
Canonical SMILES: CCOc1ccc(-n2c(N)c(C(=O)N3CCN(C)CC3)sc2=S)cc1
Standard InChI: InChI=1S/C17H22N4O2S2/c1-3-23-13-6-4-12(5-7-13)21-15(18)14(25-17(21)24)16(22)20-10-8-19(2)9-11-20/h4-7H,3,8-11,18H2,1-2H3
Standard InChI Key: PLKCFOMWSPKGBV-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: 378.52 | Molecular Weight (Monoisotopic): 378.1184 | AlogP: 2.64 | #Rotatable Bonds: 4 |
| Polar Surface Area: 63.73 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 6.52 | CX LogP: 2.03 | CX LogD: 1.97 |
| Aromatic Rings: 2 | Heavy Atoms: 25 | QED Weighted: 0.83 | Np Likeness Score: -1.88 |
References
| 1. PubChem BioAssay data set, |
| 2. PubChem BioAssay data set, |
