| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2152376
Max Phase: Preclinical
Molecular Formula: C26H29ClN2O4
Molecular Weight: 468.98
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(C[C@@H]1C/C=C/CCC(=O)N[C@H](Cc2ccccc2)COC1=O)NCc1ccc(Cl)cc1
Standard InChI: InChI=1S/C26H29ClN2O4/c27-22-13-11-20(12-14-22)17-28-25(31)16-21-9-5-2-6-10-24(30)29-23(18-33-26(21)32)15-19-7-3-1-4-8-19/h1-5,7-8,11-14,21,23H,6,9-10,15-18H2,(H,28,31)(H,29,30)/b5-2+/t21-,23+/m0/s1
Standard InChI Key: UKWNCRJUNWWVSK-SZQTVFEFSA-N
Associated Targets(non-human)
Smoothened homolog 1243 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: 468.98 | Molecular Weight (Monoisotopic): 468.1816 | AlogP: 3.97 | #Rotatable Bonds: 6 |
| Polar Surface Area: 84.50 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 3.89 | CX LogD: 3.89 |
| Aromatic Rings: 2 | Heavy Atoms: 33 | QED Weighted: 0.50 | Np Likeness Score: 0.04 |
References
| 1. Dockendorff C, Nagiec MM, Weïwer M, Buhrlage S, Ting A, Nag PP, Germain A, Kim HJ, Youngsaye W, Scherer C, Bennion M, Xue L, Stanton BZ, Lewis TA, Macpherson L, Palmer M, Foley MA, Perez JR, Schreiber SL.. (2012) Macrocyclic Hedgehog Pathway Inhibitors: Optimization of Cellular Activity and Mode of Action Studies., 3 (10): [PMID:23074541] [10.1021/ml300172p] |
Source
Source(1):