ID: ALA1766896
Chembl Id: CHEMBL1766896
PubChem CID: 46845568
Max Phase: Preclinical
Molecular Formula: C25H19N3O4
Molecular Weight: 425.44
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C(NO)c1nc2ccccc2c2c1CN(c1ccc(OCc3ccccc3)cc1)C2=O
Standard InChI: InChI=1S/C25H19N3O4/c29-24(27-31)23-20-14-28(25(30)22(20)19-8-4-5-9-21(19)26-23)17-10-12-18(13-11-17)32-15-16-6-2-1-3-7-16/h1-13,31H,14-15H2,(H,27,29)
Standard InChI Key: AUSYXXOLFARXLL-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| 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: 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 |
|---|
| Molecular Weight: 425.44 | Molecular Weight (Monoisotopic): 425.1376 | AlogP: 4.09 | #Rotatable Bonds: 5 |
| Polar Surface Area: 91.76 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.28 | CX Basic pKa: | CX LogP: 3.64 | CX LogD: 3.58 |
| Aromatic Rings: 4 | Heavy Atoms: 32 | QED Weighted: 0.37 | Np Likeness Score: -0.74 |
| 1. Shiozaki M, Maeda K, Miura T, Kotoku M, Yamasaki T, Matsuda I, Aoki K, Yasue K, Imai H, Ubukata M, Suma A, Yokota M, Hotta T, Tanaka M, Hase Y, Haas J, Fryer AM, Laird ER, Littmann NM, Andrews SW, Josey JA, Mimura T, Shinozaki Y, Yoshiuchi H, Inaba T.. (2011) Discovery of (1S,2R,3R)-2,3-dimethyl-2-phenyl-1-sulfamidocyclopropanecarboxylates: novel and highly selective aggrecanase inhibitors., 54 (8): [PMID:21417219] [10.1021/jm101609j] |
| 2. Cuffaro D, Ciccone L, Rossello A, Nuti E, Santamaria S.. (2022) Targeting Aggrecanases for Osteoarthritis Therapy: From Zinc Chelation to Exosite Inhibition., 65 (20.0): [PMID:36250680] [10.1021/acs.jmedchem.2c01177] |
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