ID: ALA454792
Chembl Id: CHEMBL454792
PubChem CID: 44563356
Max Phase: Preclinical
Molecular Formula: C38H48ClN3O2
Molecular Weight: 614.27
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCCCCCCC[C@H]1CC[C@H]2[C@@H]3CCC4=Cc5c(cc6c(=O)[nH]c(=O)nc-6n5-c5ccc(Cl)cc5)C[C@]4(C)[C@H]3CC[C@]12C
Standard InChI: InChI=1S/C38H48ClN3O2/c1-4-5-6-7-8-9-10-25-12-18-31-29-17-11-26-22-33-24(23-38(26,3)32(29)19-20-37(25,31)2)21-30-34(40-36(44)41-35(30)43)42(33)28-15-13-27(39)14-16-28/h13-16,21-22,25,29,31-32H,4-12,17-20,23H2,1-3H3,(H,41,43,44)/t25-,29-,31-,32-,37+,38-/m0/s1
Standard InChI Key: OHADEOMPZZPPOB-GQJBLLAISA-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: 614.27 | Molecular Weight (Monoisotopic): 613.3435 | AlogP: 9.23 | #Rotatable Bonds: 8 |
| Polar Surface Area: 67.75 | Molecular Species: ACID | HBA: 4 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 6.44 | CX Basic pKa: | CX LogP: 8.93 | CX LogD: 7.97 |
| Aromatic Rings: 1 | Heavy Atoms: 44 | QED Weighted: 0.26 | Np Likeness Score: 0.79 |
| 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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