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SID49678208
ID: ALA1521188
Chembl Id: CHEMBL1521188
Cas Number: 890091-07-3
PubChem CID: 2049448
Max Phase: Preclinical
Molecular Formula: C19H15N3OS
Molecular Weight: 333.42
Molecule Type: Small molecule
Associated Items:
Names and Identifiers
Canonical SMILES: COc1ccc(-n2cc(-c3ccccc3)c3c(S)ncnc32)cc1
Standard InChI: InChI=1S/C19H15N3OS/c1-23-15-9-7-14(8-10-15)22-11-16(13-5-3-2-4-6-13)17-18(22)20-12-21-19(17)24/h2-12H,1H3,(H,20,21,24)
Standard InChI Key: NRJFIRUHTPVPEG-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: 333.42 | Molecular Weight (Monoisotopic): 333.0936 | AlogP: 4.38 | #Rotatable Bonds: 3 |
| Polar Surface Area: 39.94 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 7.95 | CX Basic pKa: 2.66 | CX LogP: 4.57 | CX LogD: 4.47 |
| Aromatic Rings: 4 | Heavy Atoms: 24 | QED Weighted: 0.45 | Np Likeness Score: -1.06 |
References
| 1. PubChem BioAssay data set, |
