ID: ALA447518
Chembl Id: CHEMBL447518
PubChem CID: 44563292
Max Phase: Preclinical
Molecular Formula: C46H57N3O2
Molecular Weight: 683.98
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCCCCCCC[C@H]1CC[C@H]2[C@@H]3CCC4=Cc5c(cc6c(=O)n(-c7ccccc7)c(=O)nc-6n5-c5ccc(C)c(C)c5)C[C@]4(C)[C@H]3CC[C@]12C
Standard InChI: InChI=1S/C46H57N3O2/c1-6-7-8-9-10-12-15-33-20-23-39-37-22-19-34-28-41-32(29-46(34,5)40(37)24-25-45(33,39)4)27-38-42(48(41)36-21-18-30(2)31(3)26-36)47-44(51)49(43(38)50)35-16-13-11-14-17-35/h11,13-14,16-18,21,26-28,33,37,39-40H,6-10,12,15,19-20,22-25,29H2,1-5H3/t33-,37-,39-,40-,45+,46-/m0/s1
Standard InChI Key: MSJVCSSKEZFRAQ-YMTGWBLYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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: 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 |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 683.98 | Molecular Weight (Monoisotopic): 683.4451 | AlogP: 10.65 | #Rotatable Bonds: 9 |
| Polar Surface Area: 56.89 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 0 |
| #RO5 Violations: 2 | HBA (Lipinski): 5 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 11.23 | CX LogD: 11.23 |
| Aromatic Rings: 2 | Heavy Atoms: 51 | QED Weighted: 0.17 | Np Likeness Score: 0.58 |
| 1. Shrestha AR, Shindo T, Ashida N, Nagamatsu T.. (2008) Synthesis, biological active molecular design, and molecular docking study of novel deazaflavin-cholestane hybrid compounds., 16 (18): [PMID:18723355] [10.1016/j.bmc.2008.07.089] |
Source(1):
