| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4764498
Max Phase: Preclinical
Molecular Formula: C19H20N2O7S
Molecular Weight: 420.44
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COC(=O)Nc1ccc2oc3cc(S(=O)(=O)N[C@@H](C(=O)O)C(C)C)ccc3c2c1
Standard InChI: InChI=1S/C19H20N2O7S/c1-10(2)17(18(22)23)21-29(25,26)12-5-6-13-14-8-11(20-19(24)27-3)4-7-15(14)28-16(13)9-12/h4-10,17,21H,1-3H3,(H,20,24)(H,22,23)/t17-/m1/s1
Standard InChI Key: MKAIHDAGQJQAHA-QGZVFWFLSA-N
Associated Targets(Human)
Matrix metalloproteinase 12 1130 Activities
Associated Targets(non-human)
Mus musculus 284745 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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: 420.44 | Molecular Weight (Monoisotopic): 420.0991 | AlogP: 3.15 | #Rotatable Bonds: 6 |
| Polar Surface Area: 134.94 | Molecular Species: ACID | HBA: 6 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.86 | CX Basic pKa: | CX LogP: 2.77 | CX LogD: -0.46 |
| Aromatic Rings: 3 | Heavy Atoms: 29 | QED Weighted: 0.56 | Np Likeness Score: -1.01 |
References
| 1. Baggio C,Velazquez JV,Fragai M,Nordgren TM,Pellecchia M. (2020) Therapeutic Targeting of MMP-12 for the Treatment of Chronic Obstructive Pulmonary Disease., 63 (21): [PMID:33107733] [10.1021/acs.jmedchem.0c01285] |
Source
Source(1):