ID: ALA1338781
Chembl Id: CHEMBL1338781
PubChem CID: 3245601
Max Phase: Preclinical
Molecular Formula: C20H27N3O2S
Molecular Weight: 373.52
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCN1CCCC1CNC(=O)CSc1cc(=O)n(CC)c2ccccc12
Standard InChI: InChI=1S/C20H27N3O2S/c1-3-22-11-7-8-15(22)13-21-19(24)14-26-18-12-20(25)23(4-2)17-10-6-5-9-16(17)18/h5-6,9-10,12,15H,3-4,7-8,11,13-14H2,1-2H3,(H,21,24)
Standard InChI Key: IVCJAOMAFJTWNF-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: 373.52 | Molecular Weight (Monoisotopic): 373.1824 | AlogP: 2.71 | #Rotatable Bonds: 7 |
| Polar Surface Area: 54.34 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 8.35 | CX LogP: 1.39 | CX LogD: 0.40 |
| Aromatic Rings: 2 | Heavy Atoms: 26 | QED Weighted: 0.76 | Np Likeness Score: -1.64 |
| 1. PubChem BioAssay data set, |
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