| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA417383
Max Phase: Preclinical
Molecular Formula: C25H31FN2O3S
Molecular Weight: 458.60
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCO[C@H]1CC[C@@](CS)(C(=O)N[C@@H](Cc2ccccc2)C(=O)Nc2ccc(F)cc2)CC1
Standard InChI: InChI=1S/C25H31FN2O3S/c1-2-31-21-12-14-25(17-32,15-13-21)24(30)28-22(16-18-6-4-3-5-7-18)23(29)27-20-10-8-19(26)9-11-20/h3-11,21-22,32H,2,12-17H2,1H3,(H,27,29)(H,28,30)/t21-,22-,25+/m0/s1
Standard InChI Key: KFCBTVHEUXNGGS-WRALFONMSA-N
Associated Targets(Human)
MMP1 Tchem Matrix metalloproteinase-1 (7046 Activities)
Associated Targets(non-human)
Timp3 Tissue inhibitor of metalloproteinases-3 (38 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Mmp9 Matrix metalloproteinase 9 (38 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: Small molecule | 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: 458.60 | Molecular Weight (Monoisotopic): 458.2039 | AlogP: 4.39 | #Rotatable Bonds: 9 |
| Polar Surface Area: 67.43 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.06 | CX Basic pKa: | CX LogP: 4.73 | CX LogD: 4.73 |
| Aromatic Rings: 2 | Heavy Atoms: 32 | QED Weighted: 0.49 | Np Likeness Score: -0.67 |
References
| 1. Fink CA, Carlson JE, Boehm C, McTaggart P, Qiao Y, Doughty J, Ganu V, Melton R, Goldberg R.. (1999) Design and synthesis of thiol containing inhibitors of matrix metalloproteinases., 9 (2): [PMID:10021927] [10.1016/s0960-894x(98)00716-1] |
Source
Source(1):