| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5268799
Max Phase: Preclinical
Molecular Formula: C29H30N2O8S
Molecular Weight: 566.63
Associated Items:
Representations
Canonical SMILES: COc1ccc(-c2ccc(S(=O)(=O)N(OC(C)C)[C@H](CCC3C(=O)c4ccccc4C3=O)C(=O)NO)cc2)cc1
Standard InChI: InChI=1S/C29H30N2O8S/c1-18(2)39-31(40(36,37)22-14-10-20(11-15-22)19-8-12-21(38-3)13-9-19)26(29(34)30-35)17-16-25-27(32)23-6-4-5-7-24(23)28(25)33/h4-15,18,25-26,35H,16-17H2,1-3H3,(H,30,34)/t26-/m1/s1
Standard InChI Key: WCMWQLXHZKEHAD-AREMUKBSSA-N
Associated Targets(Human)
Matrix metalloproteinase-2 6627 Activities
Matrix metalloproteinase 9 6779 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: | 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: 566.63 | Molecular Weight (Monoisotopic): 566.1723 | AlogP: 4.04 | #Rotatable Bonds: 11 |
| Polar Surface Area: 139.31 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 10 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 8.48 | CX Basic pKa: | CX LogP: 4.04 | CX LogD: 4.00 |
| Aromatic Rings: 3 | Heavy Atoms: 40 | QED Weighted: 0.20 | Np Likeness Score: -0.26 |
References
| 1. Song R, Qiao W, He J, Huang J, Luo Y, Yang T.. (2021) Proteases and Their Modulators in Cancer Therapy: Challenges and Opportunities., 64 (6.0): [PMID:33656892] [10.1021/acs.jmedchem.0c01640] |
Source
Source(1):