| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA305729
Max Phase: Preclinical
Molecular Formula: C20H34N4O5
Molecular Weight: 410.52
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)C[C@@H](C(=O)N1CCCCC1)[C@@H](CN1C(=O)N(C)C(C)(C)C1=O)C(=O)NO
Standard InChI: InChI=1S/C20H34N4O5/c1-13(2)11-14(17(26)23-9-7-6-8-10-23)15(16(25)21-29)12-24-18(27)20(3,4)22(5)19(24)28/h13-15,29H,6-12H2,1-5H3,(H,21,25)/t14-,15-/m1/s1
Standard InChI Key: XNKSQYFVFJZMOA-HUUCEWRRSA-N
Associated Targets(Human)
Collagenase 153 Activities
Matrix metalloproteinase 3 3433 Activities
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Matrix metalloproteinase 9 6779 Activities
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Associated Targets(non-human)
Bos taurus 956 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: 410.52 | Molecular Weight (Monoisotopic): 410.2529 | AlogP: 1.46 | #Rotatable Bonds: 7 |
| Polar Surface Area: 110.26 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.85 | CX Basic pKa: 0.22 | CX LogP: 0.78 | CX LogD: 0.77 |
| Aromatic Rings: 0 | Heavy Atoms: 29 | QED Weighted: 0.38 | Np Likeness Score: -0.38 |
References
| 1. Broadhurst M, Brown P, Lawton G, Ballantyne N, Borkakoti N, Bottomley K, Cooper M, Eatherton A, Kilford I, Malsher P, Nixon J, Lewis E, Sutton B, Johnson W. (1997) Design and synthesis of the cartilage protective agent (CPA, Ro32-3555), 7 (17): [10.1016/S0960-894X(97)00416-2] |
Source
Source(1):