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SID26664083
ID: ALA1499029
Chembl Id: CHEMBL1499029
Cas Number: 862198-51-4
PubChem CID: 3329295
Max Phase: Preclinical
Molecular Formula: C21H18N4OS
Molecular Weight: 374.47
Molecule Type: Small molecule
Associated Items:
Names and Identifiers
Canonical SMILES: Cc1cc(SCC(=O)Nc2ccccc2)n2ncc(-c3ccccc3)c2n1
Standard InChI: InChI=1S/C21H18N4OS/c1-15-12-20(27-14-19(26)24-17-10-6-3-7-11-17)25-21(23-15)18(13-22-25)16-8-4-2-5-9-16/h2-13H,14H2,1H3,(H,24,26)
Standard InChI Key: XKWPJARMSWSIPD-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: 374.47 | Molecular Weight (Monoisotopic): 374.1201 | AlogP: 4.44 | #Rotatable Bonds: 5 |
| Polar Surface Area: 59.29 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 13.65 | CX Basic pKa: 0.92 | CX LogP: 3.75 | CX LogD: 3.75 |
| Aromatic Rings: 4 | Heavy Atoms: 27 | QED Weighted: 0.41 | Np Likeness Score: -1.92 |
References
| 1. PubChem BioAssay data set, |
