ID: ALA1716038
Chembl Id: CHEMBL1716038
PubChem CID: 4143977
Max Phase: Preclinical
Molecular Formula: C22H21F2N3O4S
Molecular Weight: 461.49
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COCC(C)n1c(-c2ccc3c(c2)NC(=O)CO3)cs/c1=N\c1ccc(OC(F)F)cc1
Standard InChI: InChI=1S/C22H21F2N3O4S/c1-13(10-29-2)27-18(14-3-8-19-17(9-14)26-20(28)11-30-19)12-32-22(27)25-15-4-6-16(7-5-15)31-21(23)24/h3-9,12-13,21H,10-11H2,1-2H3,(H,26,28)/b25-22-
Standard InChI Key: ATGVBFOSNBQTJV-LVWGJNHUSA-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: 461.49 | Molecular Weight (Monoisotopic): 461.1221 | AlogP: 4.59 | #Rotatable Bonds: 7 |
| Polar Surface Area: 74.08 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 11.54 | CX Basic pKa: 4.02 | CX LogP: 4.02 | CX LogD: 4.02 |
| Aromatic Rings: 3 | Heavy Atoms: 32 | QED Weighted: 0.56 | Np Likeness Score: -1.63 |
| 1. PubChem BioAssay data set, |
| 2. PubChem BioAssay data set, |
Source(1):
