Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA5287905
Max Phase: Preclinical
Molecular Formula: C18H19NO4S2
Molecular Weight: 377.49
Associated Items:
ID: ALA5287905
Max Phase: Preclinical
Molecular Formula: C18H19NO4S2
Molecular Weight: 377.49
Associated Items:
Canonical SMILES: Cc1ccc(C#Cc2ccc(S(=O)(=O)N[C@H](C(=O)O)C(C)C)s2)cc1
Standard InChI: InChI=1S/C18H19NO4S2/c1-12(2)17(18(20)21)19-25(22,23)16-11-10-15(24-16)9-8-14-6-4-13(3)5-7-14/h4-7,10-12,17,19H,1-3H3,(H,20,21)/t17-/m0/s1
Standard InChI Key: MAMDBBMJAYDZQJ-KRWDZBQOSA-N
Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
Molecule Type: | 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: 377.49 | Molecular Weight (Monoisotopic): 377.0756 | AlogP: 2.84 | #Rotatable Bonds: 5 |
Polar Surface Area: 83.47 | Molecular Species: ACID | HBA: 4 | HBD: 2 |
#RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
CX Acidic pKa: 2.98 | CX Basic pKa: | CX LogP: 4.45 | CX LogD: 0.96 |
Aromatic Rings: 2 | Heavy Atoms: 25 | QED Weighted: 0.79 | Np Likeness Score: -0.98 |
1. Mondal S, Adhikari N, Banerjee S, Amin SA, Jha T.. (2020) Matrix metalloproteinase-9 (MMP-9) and its inhibitors in cancer: A minireview., 194 [PMID:32224379] [10.1016/j.ejmech.2020.112260] |
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