ID: ALA170601
Chembl Id: CHEMBL170601
PubChem CID: 44383192
Max Phase: Preclinical
Molecular Formula: C21H28N2O5S
Molecular Weight: 420.53
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC[C@@H](C)C[C@H](C(=O)NO)N(Cc1ccccc1)S(=O)(=O)c1ccc(OC)cc1
Standard InChI: InChI=1S/C21H28N2O5S/c1-4-16(2)14-20(21(24)22-25)23(15-17-8-6-5-7-9-17)29(26,27)19-12-10-18(28-3)11-13-19/h5-13,16,20,25H,4,14-15H2,1-3H3,(H,22,24)/t16-,20-/m1/s1
Standard InChI Key: OYONMVYXOATHOY-OXQOHEQNSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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 |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 420.53 | Molecular Weight (Monoisotopic): 420.1719 | AlogP: 3.20 | #Rotatable Bonds: 10 |
| Polar Surface Area: 95.94 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 8.71 | CX Basic pKa: ┄ | CX LogP: 3.53 | CX LogD: 3.51 |
| Aromatic Rings: 2 | Heavy Atoms: 29 | QED Weighted: 0.45 | Np Likeness Score: -0.51 |
| 1. Jeng AY, Chou M, Parker DT.. (1998) Sulfonamide-based hydroxamic acids as potent inhibitors of mouse macrophage metalloelastase., 8 (8): [PMID:9871508] [10.1016/s0960-894x(98)00142-5] |
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