| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA189666
Max Phase: Preclinical
Molecular Formula: C26H25N3O5S
Molecular Weight: 491.57
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)[C@H](NS(=O)(=O)c1ccc(-c2ccc(NC(=O)c3cc4ccccc4[nH]3)cc2)cc1)C(=O)O
Standard InChI: InChI=1S/C26H25N3O5S/c1-16(2)24(26(31)32)29-35(33,34)21-13-9-18(10-14-21)17-7-11-20(12-8-17)27-25(30)23-15-19-5-3-4-6-22(19)28-23/h3-16,24,28-29H,1-2H3,(H,27,30)(H,31,32)/t24-/m0/s1
Standard InChI Key: BUOFCYNMGVUTSM-DEOSSOPVSA-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: 491.57 | Molecular Weight (Monoisotopic): 491.1515 | AlogP: 4.47 | #Rotatable Bonds: 8 |
| Polar Surface Area: 128.36 | Molecular Species: ACID | HBA: 4 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.33 | CX Basic pKa: | CX LogP: 4.50 | CX LogD: 1.07 |
| Aromatic Rings: 4 | Heavy Atoms: 35 | QED Weighted: 0.29 | Np Likeness Score: -1.08 |
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):