| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4787278
Max Phase: Preclinical
Molecular Formula: C32H38N4O5
Molecular Weight: 558.68
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CC(=O)N[C@@H](CCCc1ccccc1)C(=O)N[C@H](CCc1ccccc1)C(=O)N[C@H](Cc1ccccc1)C(=O)NO
Standard InChI: InChI=1S/C32H38N4O5/c1-23(37)33-27(19-11-18-24-12-5-2-6-13-24)30(38)34-28(21-20-25-14-7-3-8-15-25)31(39)35-29(32(40)36-41)22-26-16-9-4-10-17-26/h2-10,12-17,27-29,41H,11,18-22H2,1H3,(H,33,37)(H,34,38)(H,35,39)(H,36,40)/t27-,28+,29+/m0/s1
Standard InChI Key: CFMRGOUJXRPQDQ-ZGIBFIJWSA-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: 558.68 | Molecular Weight (Monoisotopic): 558.2842 | AlogP: 2.86 | #Rotatable Bonds: 15 |
| Polar Surface Area: 136.63 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 5 |
| #RO5 Violations: 1 | HBA (Lipinski): 9 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 8.72 | CX Basic pKa: | CX LogP: 3.66 | CX LogD: 3.64 |
| Aromatic Rings: 3 | Heavy Atoms: 41 | QED Weighted: 0.14 | Np Likeness Score: 0.11 |
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):