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ID: ALA2409698
Max Phase: Preclinical
Molecular Formula: C16H20FN3O5S
Molecular Weight: 385.42
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C[C@]1(CS(=O)(=O)N2CCC(Oc3ccc(F)cc3)CC2)NC(=O)NC1=O
Standard InChI: InChI=1S/C16H20FN3O5S/c1-16(14(21)18-15(22)19-16)10-26(23,24)20-8-6-13(7-9-20)25-12-4-2-11(17)3-5-12/h2-5,13H,6-10H2,1H3,(H2,18,19,21,22)/t16-/m1/s1
Standard InChI Key: NCROEDXPKVIJMH-MRXNPFEDSA-N
Associated Targets(Human)
Matrix metalloproteinase 12 1130 Activities
Matrix metalloproteinase 13 4133 Activities
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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: 385.42 | Molecular Weight (Monoisotopic): 385.1108 | AlogP: 0.60 | #Rotatable Bonds: 5 |
| Polar Surface Area: 104.81 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.88 | CX Basic pKa: | CX LogP: -0.12 | CX LogD: -0.13 |
| Aromatic Rings: 1 | Heavy Atoms: 26 | QED Weighted: 0.72 | Np Likeness Score: -1.05 |
References
| 1. De Savi C, Waterson D, Pape A, Lamont S, Hadley E, Mills M, Page KM, Bowyer J, Maciewicz RA.. (2013) Hydantoin based inhibitors of MMP13--discovery of AZD6605., 23 (16): [PMID:23810497] [10.1016/j.bmcl.2013.05.089] |
Source
Source(1):