| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA189955
Max Phase: Preclinical
Molecular Formula: C23H18N2O6S
Molecular Weight: 450.47
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(O)CNS(=O)(=O)c1ccc(-c2ccc(NC(=O)c3cc4ccccc4o3)cc2)cc1
Standard InChI: InChI=1S/C23H18N2O6S/c26-22(27)14-24-32(29,30)19-11-7-16(8-12-19)15-5-9-18(10-6-15)25-23(28)21-13-17-3-1-2-4-20(17)31-21/h1-13,24H,14H2,(H,25,28)(H,26,27)
Standard InChI Key: PXPWUAKZNLIXJV-UHFFFAOYSA-N
Associated Targets(Human)
Matrix metalloproteinase-2 6627 Activities
Matrix metalloproteinase 14 1592 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Associated Targets(non-human)
Matrix metalloproteinase 13 45 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: 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 |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 450.47 | Molecular Weight (Monoisotopic): 450.0886 | AlogP: 3.72 | #Rotatable Bonds: 7 |
| Polar Surface Area: 125.71 | Molecular Species: ACID | HBA: 5 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.08 | CX Basic pKa: | CX LogP: 3.10 | CX LogD: -0.37 |
| Aromatic Rings: 4 | Heavy Atoms: 32 | QED Weighted: 0.39 | Np Likeness Score: -1.23 |
References
| 1. Wu J, Rush TS, Hotchandani R, Du X, Geck M, Collins E, Xu ZB, Skotnicki J, Levin JI, Lovering FE.. (2005) Identification of potent and selective MMP-13 inhibitors., 15 (18): [PMID:16005220] [10.1016/j.bmcl.2005.06.019] |
Source
Source(1):