ID: ALA448329
Chembl Id: CHEMBL448329
PubChem CID: 44563359
Max Phase: Preclinical
Molecular Formula: C44H53N3O2
Molecular Weight: 655.93
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-c5ccccc5)C[C@]4(C)[C@H]3CC[C@]12C
Standard InChI: InChI=1S/C44H53N3O2/c1-4-5-6-7-8-11-16-31-22-24-37-35-23-21-32-28-39-30(29-44(32,3)38(35)25-26-43(31,37)2)27-36-40(46(39)33-17-12-9-13-18-33)45-42(49)47(41(36)48)34-19-14-10-15-20-34/h9-10,12-15,17-20,27-28,31,35,37-38H,4-8,11,16,21-26,29H2,1-3H3/t31-,35-,37-,38-,43+,44-/m0/s1
Standard InChI Key: OACJBVHINFBMQV-HTYQKYGVSA-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 |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 655.93 | Molecular Weight (Monoisotopic): 655.4138 | AlogP: 10.04 | #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: 10.20 | CX LogD: 10.20 |
| Aromatic Rings: 2 | Heavy Atoms: 49 | QED Weighted: 0.17 | Np Likeness Score: 0.86 |
| 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] |
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