| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA5281153
Max Phase: Preclinical
Molecular Formula: C19H21NO4S2
Molecular Weight: 391.51
Associated Items:
Representations
Canonical SMILES: CCc1ccc(C#Cc2ccc(S(=O)(=O)N[C@H](C(=O)O)C(C)C)s2)cc1
Standard InChI: InChI=1S/C19H21NO4S2/c1-4-14-5-7-15(8-6-14)9-10-16-11-12-17(25-16)26(23,24)20-18(13(2)3)19(21)22/h5-8,11-13,18,20H,4H2,1-3H3,(H,21,22)/t18-/m0/s1
Standard InChI Key: ZDCLAWKUXDCGDW-SFHVURJKSA-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 |
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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: 391.51 | Molecular Weight (Monoisotopic): 391.0912 | AlogP: 3.10 | #Rotatable Bonds: 6 |
| Polar Surface Area: 83.47 | Molecular Species: ACID | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 2.98 | CX Basic pKa: | CX LogP: 4.90 | CX LogD: 1.41 |
| Aromatic Rings: 2 | Heavy Atoms: 26 | QED Weighted: 0.74 | Np Likeness Score: -0.95 |
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):