ID: ALA1469245
Chembl Id: CHEMBL1469245
PubChem CID: 3621945
Max Phase: Preclinical
Molecular Formula: C23H23N3O6S
Molecular Weight: 469.52
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COC(=O)c1c(NC(=O)COC(=O)c2ccc(NC(=O)CC#N)cc2)sc2c1CCCCC2
Standard InChI: InChI=1S/C23H23N3O6S/c1-31-23(30)20-16-5-3-2-4-6-17(16)33-21(20)26-19(28)13-32-22(29)14-7-9-15(10-8-14)25-18(27)11-12-24/h7-10H,2-6,11,13H2,1H3,(H,25,27)(H,26,28)
Standard InChI Key: QOKXCAGORAZEFG-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: 469.52 | Molecular Weight (Monoisotopic): 469.1308 | AlogP: 3.45 | #Rotatable Bonds: 7 |
| Polar Surface Area: 134.59 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 9 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 9.96 | CX Basic pKa: ┄ | CX LogP: 4.71 | CX LogD: 4.70 |
| Aromatic Rings: 2 | Heavy Atoms: 33 | QED Weighted: 0.47 | Np Likeness Score: -1.84 |
| 1. PubChem BioAssay data set, |
Source(1):
