| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA559170
Max Phase: Preclinical
Molecular Formula: C26H27ClN4O4
Molecular Weight: 458.52
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1cc(COc2ccc(NC(=O)C[C@H]3CCC[C@]34NC(=O)NC4=O)cc2)c2ccccc2n1.Cl
Standard InChI: InChI=1S/C26H26N4O4.ClH/c1-16-13-17(21-6-2-3-7-22(21)27-16)15-34-20-10-8-19(9-11-20)28-23(31)14-18-5-4-12-26(18)24(32)29-25(33)30-26;/h2-3,6-11,13,18H,4-5,12,14-15H2,1H3,(H,28,31)(H2,29,30,32,33);1H/t18-,26+;/m1./s1
Standard InChI Key: YNQLSMGBRFSMOH-TXOSOMQBSA-N
Associated Targets(non-human)
ADAM17 434 Activities
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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 458.52 | Molecular Weight (Monoisotopic): 458.1954 | AlogP: 3.83 | #Rotatable Bonds: 6 |
| Polar Surface Area: 109.42 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.19 | CX Basic pKa: 5.02 | CX LogP: 2.91 | CX LogD: 2.90 |
| Aromatic Rings: 3 | Heavy Atoms: 34 | QED Weighted: 0.49 | Np Likeness Score: -0.84 |
References
| 1. Sheppeck JE, Tebben A, Gilmore JL, Yang A, Wasserman ZR, Decicco CP, Duan JJ.. (2007) A molecular modeling analysis of novel non-hydroxamate inhibitors of TACE., 17 (5): [PMID:17188861] [10.1016/j.bmcl.2006.11.082] |
Source
Source(1):