ID: ALA1546074
Max Phase: Preclinical
Molecular Formula: C22H19N5O7S
Molecular Weight: 497.49
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COc1cc(NS(=O)(=O)c2ccc(NC(=O)CN3C(=O)c4ccccc4C3=O)cc2)nc(OC)n1
Standard InChI: InChI=1S/C22H19N5O7S/c1-33-19-11-17(24-22(25-19)34-2)26-35(31,32)14-9-7-13(8-10-14)23-18(28)12-27-20(29)15-5-3-4-6-16(15)21(27)30/h3-11H,12H2,1-2H3,(H,23,28)(H,24,25,26)
Standard InChI Key: ZVUJCELLZSTHHF-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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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| Molecular Weight: 497.49 | Molecular Weight (Monoisotopic): 497.1005 | AlogP: 1.53 | #Rotatable Bonds: 8 |
| Polar Surface Area: 156.89 | Molecular Species: ACID | HBA: 9 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 12 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 6.33 | CX Basic pKa: 1.03 | CX LogP: 1.95 | CX LogD: 1.21 |
| Aromatic Rings: 3 | Heavy Atoms: 35 | QED Weighted: 0.44 | Np Likeness Score: -1.74 |
| 1. PubChem BioAssay data set, |
Source(1):
