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ID: ALA3643916
Max Phase: Preclinical
Molecular Formula: C24H28N4O6S
Molecular Weight: 500.58
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1cc(COc2ccc(S(=O)(=O)NC[C@@H](C(=O)NO)N3CCOCC3)cc2)c2ccccc2n1
Standard InChI: InChI=1S/C24H28N4O6S/c1-17-14-18(21-4-2-3-5-22(21)26-17)16-34-19-6-8-20(9-7-19)35(31,32)25-15-23(24(29)27-30)28-10-12-33-13-11-28/h2-9,14,23,25,30H,10-13,15-16H2,1H3,(H,27,29)/t23-/m0/s1
Standard InChI Key: KHOXRRQYROMPSZ-QHCPKHFHSA-N
Associated Targets(Human)
Disintegrin and metalloproteinase domain-containing protein 33 14 Activities
Matrix metalloproteinase 3 3433 Activities
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Matrix metalloproteinase 9 6779 Activities
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ADAM9 81 Activities
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ADAM10 375 Activities
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Molecule Features
| 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 |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 500.58 | Molecular Weight (Monoisotopic): 500.1730 | AlogP: 1.61 | #Rotatable Bonds: 9 |
| Polar Surface Area: 130.09 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 3 |
| #RO5 Violations: 1 | HBA (Lipinski): 10 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 8.70 | CX Basic pKa: 5.03 | CX LogP: 1.34 | CX LogD: 1.32 |
| Aromatic Rings: 3 | Heavy Atoms: 35 | QED Weighted: 0.30 | Np Likeness Score: -1.44 |
References
| 1. (2014) Benzenesulfonamide compounds, method for synthesizing same, and use thereof in medicine as well as in cosmetics, |
Source
Source(1):