ID: ALA1605800
Chembl Id: CHEMBL1605800
Cas Number: 314260-32-7
PubChem CID: 2380119
Max Phase: Preclinical
Molecular Formula: C15H13NO6S
Molecular Weight: 335.34
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C(O)c1ccccc1NS(=O)(=O)c1ccc2c(c1)OCCO2
Standard InChI: InChI=1S/C15H13NO6S/c17-15(18)11-3-1-2-4-12(11)16-23(19,20)10-5-6-13-14(9-10)22-8-7-21-13/h1-6,9,16H,7-8H2,(H,17,18)
Standard InChI Key: HRNCHBDCEHBSHD-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: 335.34 | Molecular Weight (Monoisotopic): 335.0464 | AlogP: 1.96 | #Rotatable Bonds: 4 |
| Polar Surface Area: 101.93 | Molecular Species: ACID | HBA: 5 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 4.03 | CX Basic pKa: ┄ | CX LogP: 1.63 | CX LogD: -1.58 |
| Aromatic Rings: 2 | Heavy Atoms: 23 | QED Weighted: 0.89 | Np Likeness Score: -1.37 |
| 1. PubChem BioAssay data set, |
Source(1):
