ID: ALA1348501
Chembl Id: CHEMBL1348501
PubChem CID: 4833625
Max Phase: Preclinical
Molecular Formula: C21H19FN2OS2
Molecular Weight: 398.53
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC(Sc1nc(-c2ccc(F)cc2)cs1)C(=O)N1c2ccccc2CC1C
Standard InChI: InChI=1S/C21H19FN2OS2/c1-13-11-16-5-3-4-6-19(16)24(13)20(25)14(2)27-21-23-18(12-26-21)15-7-9-17(22)10-8-15/h3-10,12-14H,11H2,1-2H3
Standard InChI Key: VYNACAWZBIRIAG-UHFFFAOYSA-N
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| 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 |
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| Molecular Weight: 398.53 | Molecular Weight (Monoisotopic): 398.0923 | AlogP: 5.41 | #Rotatable Bonds: 4 |
| Polar Surface Area: 33.20 | Molecular Species: NEUTRAL | HBA: 4 | HBD: ┄ |
| #RO5 Violations: 1 | HBA (Lipinski): 3 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: ┄ | CX Basic pKa: 0.56 | CX LogP: 5.61 | CX LogD: 5.61 |
| Aromatic Rings: 3 | Heavy Atoms: 27 | QED Weighted: 0.55 | Np Likeness Score: -1.92 |
| 1. PubChem BioAssay data set, |
Source(1):
