ID: ALA1834423
Chembl Id: CHEMBL1834423
PubChem CID: 54757202
Max Phase: Preclinical
Molecular Formula: C15H15NO4S2
Molecular Weight: 337.42
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Nc1ccc(Oc2ccc(S(=O)(=O)CC3CS3)cc2)cc1O
Standard InChI: InChI=1S/C15H15NO4S2/c16-14-6-3-11(7-15(14)17)20-10-1-4-13(5-2-10)22(18,19)9-12-8-21-12/h1-7,12,17H,8-9,16H2
Standard InChI Key: FANDWSFYLCHFFT-UHFFFAOYSA-N
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| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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| Molecular Weight: 337.42 | Molecular Weight (Monoisotopic): 337.0442 | AlogP: 2.66 | #Rotatable Bonds: 5 |
| Polar Surface Area: 89.62 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.80 | CX Basic pKa: 4.18 | CX LogP: 1.61 | CX LogD: 1.61 |
| Aromatic Rings: 2 | Heavy Atoms: 22 | QED Weighted: 0.50 | Np Likeness Score: -0.43 |
| 1. Gooyit M, Lee M, Schroeder VA, Ikejiri M, Suckow MA, Mobashery S, Chang M.. (2011) Selective water-soluble gelatinase inhibitor prodrugs., 54 (19): [PMID:21866961] [10.1021/jm200566e] |
| 2. Baidya SK, Amin SA, Jha T.. (2021) Outline of gelatinase inhibitors as anti-cancer agents: A patent mini-review for 2010-present., 213 [PMID:33279289] [10.1016/j.ejmech.2020.113044] |
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