ID: ALA445788
Chembl Id: CHEMBL445788
PubChem CID: 44563358
Max Phase: Preclinical
Molecular Formula: C39H51N3O2
Molecular Weight: 593.86
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-6n5C)C[C@]4(C)[C@H]3CC[C@]12C
Standard InChI: InChI=1S/C39H51N3O2/c1-5-6-7-8-9-11-14-27-18-20-32-30-19-17-28-24-34-26(25-39(28,3)33(30)21-22-38(27,32)2)23-31-35(41(34)4)40-37(44)42(36(31)43)29-15-12-10-13-16-29/h10,12-13,15-16,23-24,27,30,32-33H,5-9,11,14,17-22,25H2,1-4H3/t27-,30-,32-,33-,38+,39-/m0/s1
Standard InChI Key: FQEKZMHKPATEPG-XIABGODOSA-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 |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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| Molecular Weight: 593.86 | Molecular Weight (Monoisotopic): 593.3981 | AlogP: 8.58 | #Rotatable Bonds: 8 |
| 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: 8.54 | CX LogD: 8.54 |
| Aromatic Rings: 1 | Heavy Atoms: 44 | QED Weighted: 0.25 | Np Likeness Score: 0.96 |
| 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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