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SID7970973
ID: ALA1588950
Chembl Id: CHEMBL1588950
Cas Number: 844830-80-4
PubChem CID: 2004544
Max Phase: Preclinical
Molecular Formula: C18H12FN3O2S
Molecular Weight: 353.38
Molecule Type: Small molecule
Associated Items:
Names and Identifiers
Canonical SMILES: O=C(CSc1ncnc2c1oc1ccccc12)Nc1ccccc1F
Standard InChI: InChI=1S/C18H12FN3O2S/c19-12-6-2-3-7-13(12)22-15(23)9-25-18-17-16(20-10-21-18)11-5-1-4-8-14(11)24-17/h1-8,10H,9H2,(H,22,23)
Standard InChI Key: ZWBIRAANKUOTFZ-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: 353.38 | Molecular Weight (Monoisotopic): 353.0634 | AlogP: 4.25 | #Rotatable Bonds: 4 |
| Polar Surface Area: 68.02 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 11.66 | CX Basic pKa: 0.98 | CX LogP: 3.58 | CX LogD: 3.58 |
| Aromatic Rings: 4 | Heavy Atoms: 25 | QED Weighted: 0.44 | Np Likeness Score: -1.88 |
References
| 1. PubChem BioAssay data set, |
