| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA364185
Max Phase: Preclinical
Molecular Formula: C27H26N2O7S
Molecular Weight: 522.58
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cccc2cc(C(=O)Nc3ccc(-c4ccc(S(=O)(=O)N[C@H](C(=O)O)C(C)C)cc4)cc3)oc12
Standard InChI: InChI=1S/C27H26N2O7S/c1-16(2)24(27(31)32)29-37(33,34)21-13-9-18(10-14-21)17-7-11-20(12-8-17)28-26(30)23-15-19-5-4-6-22(35-3)25(19)36-23/h4-16,24,29H,1-3H3,(H,28,30)(H,31,32)/t24-/m0/s1
Standard InChI Key: MAGGVGMLDUAYRI-DEOSSOPVSA-N
Associated Targets(Human)
Matrix metalloproteinase-2 6627 Activities
Matrix metalloproteinase 14 1592 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: -0.98 |
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):