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SID17401651
ID: ALA1392438
Chembl Id: CHEMBL1392438
PubChem CID: 2007451
Max Phase: Preclinical
Molecular Formula: C21H18N4O2S2
Molecular Weight: 422.54
Molecule Type: Small molecule
Associated Items:
Names and Identifiers
Canonical SMILES: Cc1ccc(CN2CN(S(=O)(=O)c3cccs3)c3nc4ccccc4nc32)cc1
Standard InChI: InChI=1S/C21H18N4O2S2/c1-15-8-10-16(11-9-15)13-24-14-25(29(26,27)19-7-4-12-28-19)21-20(24)22-17-5-2-3-6-18(17)23-21/h2-12H,13-14H2,1H3
Standard InChI Key: CFYYXRQSXBUWPI-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: 422.54 | Molecular Weight (Monoisotopic): 422.0871 | AlogP: 4.17 | #Rotatable Bonds: 4 |
| Polar Surface Area: 66.40 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 2.20 | CX LogP: 5.43 | CX LogD: 5.43 |
| Aromatic Rings: 4 | Heavy Atoms: 29 | QED Weighted: 0.49 | Np Likeness Score: -1.66 |
References
| 1. PubChem BioAssay data set, |
