ID: ALA1387598
Chembl Id: CHEMBL1387598
PubChem CID: 664622
Max Phase: Preclinical
Molecular Formula: C17H16N2O4S
Molecular Weight: 344.39
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCOC(=O)CC(=O)CSc1nc(C)nc2c1oc1ccccc12
Standard InChI: InChI=1S/C17H16N2O4S/c1-3-22-14(21)8-11(20)9-24-17-16-15(18-10(2)19-17)12-6-4-5-7-13(12)23-16/h4-7H,3,8-9H2,1-2H3
Standard InChI Key: NZJYEHDRBBHUHM-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: 344.39 | Molecular Weight (Monoisotopic): 344.0831 | AlogP: 3.30 | #Rotatable Bonds: 6 |
| Polar Surface Area: 82.29 | Molecular Species: NEUTRAL | HBA: 7 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 9.83 | CX Basic pKa: 1.99 | CX LogP: 3.47 | CX LogD: 3.47 |
| Aromatic Rings: 3 | Heavy Atoms: 24 | QED Weighted: 0.29 | Np Likeness Score: -0.85 |
| 1. PubChem BioAssay data set, |
Source(1):
