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ID: ALA2409676
Max Phase: Preclinical
Molecular Formula: C19H21F3N6O6S
Molecular Weight: 518.47
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C[C@]1(CS(=O)(=O)N2CCN(c3ncc(OCc4ccc(C(F)(F)F)o4)cn3)CC2)NC(=O)NC1=O
Standard InChI: InChI=1S/C19H21F3N6O6S/c1-18(15(29)25-17(30)26-18)11-35(31,32)28-6-4-27(5-7-28)16-23-8-13(9-24-16)33-10-12-2-3-14(34-12)19(20,21)22/h2-3,8-9H,4-7,10-11H2,1H3,(H2,25,26,29,30)/t18-/m1/s1
Standard InChI Key: VUNVHTRIAQAVIJ-GOSISDBHSA-N
Associated Targets(Human)
Cytochrome P450 3A4 53859 Activities
Matrix metalloproteinase 13 4133 Activities
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Caco-2 12174 Activities
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HERG 29587 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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Associated Targets(non-human)
Canis familiaris 36305 Activities
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Rattus norvegicus 775804 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
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 518.47 | Molecular Weight (Monoisotopic): 518.1195 | AlogP: 0.72 | #Rotatable Bonds: 7 |
| Polar Surface Area: 146.97 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 12 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 8.88 | CX Basic pKa: 2.47 | CX LogP: 0.01 | CX LogD: -0.01 |
| Aromatic Rings: 2 | Heavy Atoms: 35 | QED Weighted: 0.51 | Np Likeness Score: -1.34 |
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):