ID: ALA1462202
Chembl Id: CHEMBL1462202
Cas Number: 848894-57-5
PubChem CID: 4826888
Max Phase: Preclinical
Molecular Formula: C16H19N3OS
Molecular Weight: 301.42
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCc1cccc2c(-c3csc(NCCOC)n3)c[nH]c12
Standard InChI: InChI=1S/C16H19N3OS/c1-3-11-5-4-6-12-13(9-18-15(11)12)14-10-21-16(19-14)17-7-8-20-2/h4-6,9-10,18H,3,7-8H2,1-2H3,(H,17,19)
Standard InChI Key: DBCHIJGLXLMNRL-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: 301.42 | Molecular Weight (Monoisotopic): 301.1249 | AlogP: 3.91 | #Rotatable Bonds: 6 |
| Polar Surface Area: 49.94 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 2.87 | CX LogP: 3.83 | CX LogD: 3.83 |
| Aromatic Rings: 3 | Heavy Atoms: 21 | QED Weighted: 0.68 | Np Likeness Score: -1.62 |
| 1. PubChem BioAssay data set, |
| 2. PubChem BioAssay data set, |
Source(1):
