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ID: ALA2409707
Max Phase: Preclinical
Molecular Formula: C18H21F4N3O6S
Molecular Weight: 483.44
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C[C@]1(CS(=O)(=O)N2CCC(Oc3ccc(OC(F)(F)C(F)F)cc3)CC2)NC(=O)NC1=O
Standard InChI: InChI=1S/C18H21F4N3O6S/c1-17(15(26)23-16(27)24-17)10-32(28,29)25-8-6-12(7-9-25)30-11-2-4-13(5-3-11)31-18(21,22)14(19)20/h2-5,12,14H,6-10H2,1H3,(H2,23,24,26,27)/t17-/m1/s1
Standard InChI Key: SBVAXUGOISPYPX-QGZVFWFLSA-N
Associated Targets(Human)
Caco-2 12174 Activities
HERG 29587 Activities
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Cytochrome P450 3A4 53859 Activities
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Cytochrome P450 2D6 33882 Activities
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Cytochrome P450 2C19 29246 Activities
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Cytochrome P450 2C9 32119 Activities
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Cytochrome P450 1A2 26471 Activities
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Hepatocyte 2737 Activities
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Plasma 7708 Activities
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MMP-2/MMP-13 113 Activities
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Liver microsomes 16955 Activities
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Matrix metalloproteinase 14 1592 Activities
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Matrix metalloproteinase 13 4133 Activities
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Associated Targets(non-human)
Rattus norvegicus 775804 Activities
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Salmonella typhimurium 15756 Activities
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Cavia porcellus 23802 Activities
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Canis familiaris 36305 Activities
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Plasma 810 Activities
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Plasma 10718 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
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Properties
| Molecular Weight: 483.44 | Molecular Weight (Monoisotopic): 483.1087 | AlogP: 1.69 | #Rotatable Bonds: 8 |
| Polar Surface Area: 114.04 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.88 | CX Basic pKa: | CX LogP: 0.90 | CX LogD: 0.88 |
| Aromatic Rings: 1 | Heavy Atoms: 32 | QED Weighted: 0.43 | Np Likeness Score: -0.91 |
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):