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SID22406185
ID: ALA1412425
Chembl Id: CHEMBL1412425
PubChem CID: 2307119
Max Phase: Preclinical
Molecular Formula: C21H15FN2OS2
Molecular Weight: 394.50
Molecule Type: Small molecule
Associated Items:
Names and Identifiers
Canonical SMILES: N#Cc1c(-c2ccccc2F)cc(C2CC2)nc1SCC(=O)c1cccs1
Standard InChI: InChI=1S/C21H15FN2OS2/c22-17-5-2-1-4-14(17)15-10-18(13-7-8-13)24-21(16(15)11-23)27-12-19(25)20-6-3-9-26-20/h1-6,9-10,13H,7-8,12H2
Standard InChI Key: IBCAZFVTFHULTI-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: 394.50 | Molecular Weight (Monoisotopic): 394.0610 | AlogP: 5.67 | #Rotatable Bonds: 6 |
| Polar Surface Area: 53.75 | Molecular Species: NEUTRAL | HBA: 5 | HBD: ┄ |
| #RO5 Violations: 1 | HBA (Lipinski): 3 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 12.55 | CX Basic pKa: 0.06 | CX LogP: 5.37 | CX LogD: 5.37 |
| Aromatic Rings: 3 | Heavy Atoms: 27 | QED Weighted: 0.40 | Np Likeness Score: -2.15 |
References
| 1. PubChem BioAssay data set, |
