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SID851831
ID: ALA1425241
Chembl Id: CHEMBL1425241
PubChem CID: 654433
Max Phase: Preclinical
Molecular Formula: C20H22N4O3S
Molecular Weight: 398.49
Molecule Type: Small molecule
Associated Items:
Names and Identifiers
Canonical SMILES: COc1ccc(NCc2nnc(SCC(=O)c3ccc(OC)cc3)n2C)cc1
Standard InChI: InChI=1S/C20H22N4O3S/c1-24-19(12-21-15-6-10-17(27-3)11-7-15)22-23-20(24)28-13-18(25)14-4-8-16(26-2)9-5-14/h4-11,21H,12-13H2,1-3H3
Standard InChI Key: VRQBBLHFHOFWGZ-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: 398.49 | Molecular Weight (Monoisotopic): 398.1413 | AlogP: 3.42 | #Rotatable Bonds: 9 |
| Polar Surface Area: 78.27 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 13.71 | CX Basic pKa: 3.78 | CX LogP: 2.31 | CX LogD: 2.31 |
| Aromatic Rings: 3 | Heavy Atoms: 28 | QED Weighted: 0.44 | Np Likeness Score: -1.90 |
References
| 1. PubChem BioAssay data set, |
