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ID: ALA2431019
Max Phase: Preclinical
Molecular Formula: C18H17N3O5S
Molecular Weight: 387.42
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(CNS(=O)(=O)c1ccc(OCc2cccc3cccnc23)cc1)NO
Standard InChI: InChI=1S/C18H17N3O5S/c22-17(21-23)11-20-27(24,25)16-8-6-15(7-9-16)26-12-14-4-1-3-13-5-2-10-19-18(13)14/h1-10,20,23H,11-12H2,(H,21,22)
Standard InChI Key: GPJRFRUTVIKWFY-UHFFFAOYSA-N
Associated Targets(Human)
Matrix metalloproteinase 9 6779 Activities
Matrix metalloproteinase 14 1592 Activities
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Matrix metalloproteinase-2 6627 Activities
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Matrix metalloproteinase-1 7046 Activities
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ADAM17 3550 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: 387.42 | Molecular Weight (Monoisotopic): 387.0889 | AlogP: 1.60 | #Rotatable Bonds: 7 |
| Polar Surface Area: 117.62 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.74 | CX Basic pKa: 3.99 | CX LogP: 1.20 | CX LogD: 1.18 |
| Aromatic Rings: 3 | Heavy Atoms: 27 | QED Weighted: 0.42 | Np Likeness Score: -1.39 |
References
| 1. Nuti E, Casalini F, Santamaria S, Fabbi M, Carbotti G, Ferrini S, Marinelli L, La Pietra V, Novellino E, Camodeca C, Orlandini E, Nencetti S, Rossello A.. (2013) Selective arylsulfonamide inhibitors of ADAM-17: hit optimization and activity in ovarian cancer cell models., 56 (20): [PMID:24044434] [10.1021/jm4011753] |
Source
Source(1):