| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4794105
Max Phase: Preclinical
Molecular Formula: C31H35ClN4O6
Molecular Weight: 595.10
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CC(=O)N[C@@H](COCc1ccccc1)C(=O)N[C@H](CCc1ccccc1)C(=O)N[C@H](Cc1ccccc1Cl)C(=O)NO
Standard InChI: InChI=1S/C31H35ClN4O6/c1-21(37)33-28(20-42-19-23-12-6-3-7-13-23)30(39)34-26(17-16-22-10-4-2-5-11-22)29(38)35-27(31(40)36-41)18-24-14-8-9-15-25(24)32/h2-15,26-28,41H,16-20H2,1H3,(H,33,37)(H,34,39)(H,35,38)(H,36,40)/t26-,27-,28+/m1/s1
Standard InChI Key: GPIQYMLXVBUOTJ-FCEKVYKBSA-N
Associated Targets(Human)
Matrix metalloproteinase 12 1130 Activities
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: 595.10 | Molecular Weight (Monoisotopic): 594.2245 | AlogP: 2.71 | #Rotatable Bonds: 15 |
| Polar Surface Area: 145.86 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 5 |
| #RO5 Violations: 1 | HBA (Lipinski): 10 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 8.72 | CX Basic pKa: | CX LogP: 3.04 | CX LogD: 3.02 |
| Aromatic Rings: 3 | Heavy Atoms: 42 | QED Weighted: 0.14 | Np Likeness Score: -0.28 |
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):