| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA362791
Max Phase: Preclinical
Molecular Formula: C27H26N2O7S
Molecular Weight: 522.58
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cccc2oc(C(=O)Nc3ccc(-c4ccc(S(=O)(=O)N[C@H](C(=O)O)C(C)C)cc4)cc3)cc12
Standard InChI: InChI=1S/C27H26N2O7S/c1-16(2)25(27(31)32)29-37(33,34)20-13-9-18(10-14-20)17-7-11-19(12-8-17)28-26(30)24-15-21-22(35-3)5-4-6-23(21)36-24/h4-16,25,29H,1-3H3,(H,28,30)(H,31,32)/t25-/m0/s1
Standard InChI Key: CXYSWVJGECIJOF-VWLOTQADSA-N
Associated Targets(Human)
Matrix metalloproteinase-2 6627 Activities
Matrix metalloproteinase 13 4133 Activities
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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: 522.58 | Molecular Weight (Monoisotopic): 522.1461 | AlogP: 4.75 | #Rotatable Bonds: 9 |
| Polar Surface Area: 134.94 | Molecular Species: ACID | HBA: 6 | HBD: 3 |
| #RO5 Violations: 1 | HBA (Lipinski): 9 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 3.33 | CX Basic pKa: | CX LogP: 4.40 | CX LogD: 0.98 |
| Aromatic Rings: 4 | Heavy Atoms: 37 | QED Weighted: 0.29 | Np Likeness Score: -0.88 |
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] |
| 2. Li J, Rush TS, Li W, DeVincentis D, Du X, Hu Y, Thomason JR, Xiang JS, Skotnicki JS, Tam S, Cunningham KM, Chockalingam PS, Morris EA, Levin JI.. (2005) Synthesis and SAR of highly selective MMP-13 inhibitors., 15 (22): [PMID:16153831] [10.1016/j.bmcl.2005.08.001] |
Source
Source(1):