ID: ALA1352405
Chembl Id: CHEMBL1352405
PubChem CID: 662414
Max Phase: Preclinical
Molecular Formula: C21H22N2O2S
Molecular Weight: 366.49
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cc1ccc(-c2nc(=S)c3c(n2Cc2ccco2)CC(C)(C)OC3)cc1
Standard InChI: InChI=1S/C21H22N2O2S/c1-14-6-8-15(9-7-14)19-22-20(26)17-13-25-21(2,3)11-18(17)23(19)12-16-5-4-10-24-16/h4-10H,11-13H2,1-3H3
Standard InChI Key: JRXGQPDRQYXBSA-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: 366.49 | Molecular Weight (Monoisotopic): 366.1402 | AlogP: 5.08 | #Rotatable Bonds: 3 |
| Polar Surface Area: 40.19 | Molecular Species: NEUTRAL | HBA: 5 | HBD: ┄ |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: ┄ | CX Basic pKa: 1.06 | CX LogP: 3.64 | CX LogD: 3.64 |
| Aromatic Rings: 3 | Heavy Atoms: 26 | QED Weighted: 0.61 | Np Likeness Score: -1.23 |
| 1. PubChem BioAssay data set, |
Source(1):
