| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA185933
Max Phase: Preclinical
Molecular Formula: C26H25N3O6S
Molecular Weight: 507.57
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)[C@H](NS(=O)(=O)c1ccc(-c2ccc(NC(=O)c3cc4cc(N)ccc4o3)cc2)cc1)C(=O)O
Standard InChI: InChI=1S/C26H25N3O6S/c1-15(2)24(26(31)32)29-36(33,34)21-10-5-17(6-11-21)16-3-8-20(9-4-16)28-25(30)23-14-18-13-19(27)7-12-22(18)35-23/h3-15,24,29H,27H2,1-2H3,(H,28,30)(H,31,32)/t24-/m0/s1
Standard InChI Key: YGKJAORTZMXFMG-DEOSSOPVSA-N
Associated Targets(non-human)
Matrix metalloproteinase 13 45 Activities
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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 507.57 | Molecular Weight (Monoisotopic): 507.1464 | AlogP: 4.32 | #Rotatable Bonds: 8 |
| Polar Surface Area: 151.73 | Molecular Species: ACID | HBA: 6 | HBD: 4 |
| #RO5 Violations: 1 | HBA (Lipinski): 9 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 3.61 | CX Basic pKa: 3.01 | CX LogP: 3.11 | CX LogD: 0.31 |
| Aromatic Rings: 4 | Heavy Atoms: 36 | QED Weighted: 0.26 | Np Likeness Score: -1.03 |
References
| 1. Wu J, Rush TS, Hotchandani R, Du X, Geck M, Collins E, Xu ZB, Skotnicki J, Levin JI, Lovering FE.. (2005) Identification of potent and selective MMP-13 inhibitors., 15 (18): [PMID:16005220] [10.1016/j.bmcl.2005.06.019] |
Source
Source(1):