| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4785870
Max Phase: Preclinical
Molecular Formula: C33H40N4O6
Molecular Weight: 588.71
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COc1ccc(CCC[C@H](NC(C)=O)C(=O)N[C@H](CCc2ccccc2)C(=O)N[C@H](Cc2ccccc2)C(=O)NO)cc1
Standard InChI: InChI=1S/C33H40N4O6/c1-23(38)34-28(15-9-14-25-16-19-27(43-2)20-17-25)31(39)35-29(21-18-24-10-5-3-6-11-24)32(40)36-30(33(41)37-42)22-26-12-7-4-8-13-26/h3-8,10-13,16-17,19-20,28-30,42H,9,14-15,18,21-22H2,1-2H3,(H,34,38)(H,35,39)(H,36,40)(H,37,41)/t28-,29+,30+/m0/s1
Standard InChI Key: YWKIOJCJCRVPEA-FRXPANAUSA-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: 588.71 | Molecular Weight (Monoisotopic): 588.2948 | AlogP: 2.87 | #Rotatable Bonds: 16 |
| 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: 3.50 | CX LogD: 3.48 |
| Aromatic Rings: 3 | Heavy Atoms: 43 | QED Weighted: 0.13 | Np Likeness Score: 0.06 |
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):