ID: ALA4449816
Chembl Id: CHEMBL4449816
PubChem CID: 155521251
Max Phase: Preclinical
Molecular Formula: C25H41NO2
Molecular Weight: 387.61
Molecule Type: Unknown
Associated Items:
Canonical SMILES: C[C@H](CCCC(C)(C)O)[C@H]1CC[C@H]2[C@H](CNc3ccc(O)cc3)CCC[C@]12C
Standard InChI: InChI=1S/C25H41NO2/c1-18(7-5-15-24(2,3)28)22-13-14-23-19(8-6-16-25(22,23)4)17-26-20-9-11-21(27)12-10-20/h9-12,18-19,22-23,26-28H,5-8,13-17H2,1-4H3/t18-,19+,22-,23+,25-/m1/s1
Standard InChI Key: RKWXRWOSGFONGM-BWQUVUSJSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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 |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 387.61 | Molecular Weight (Monoisotopic): 387.3137 | AlogP: 6.21 | #Rotatable Bonds: 8 |
| Polar Surface Area: 52.49 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 3 |
| #RO5 Violations: 1 | HBA (Lipinski): 3 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 10.36 | CX Basic pKa: 6.53 | CX LogP: 5.72 | CX LogD: 5.67 |
| Aromatic Rings: 1 | Heavy Atoms: 28 | QED Weighted: 0.46 | Np Likeness Score: 1.60 |
| 1. Maschinot CA, Chau LQ, Wechsler-Reya RJ, Hadden MK.. (2019) Synthesis and evaluation of third generation vitamin D3 analogues as inhibitors of Hedgehog signaling., 162 [PMID:30471551] [10.1016/j.ejmech.2018.11.028] |
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