ID: ALA502687
Chembl Id: CHEMBL502687
PubChem CID: 44563294
Max Phase: Preclinical
Molecular Formula: C44H52ClN3O2
Molecular Weight: 690.37
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(Cl)cc5)C[C@]4(C)[C@H]3CC[C@]12C
Standard InChI: InChI=1S/C44H52ClN3O2/c1-4-5-6-7-8-10-13-30-17-23-37-35-22-16-31-27-39-29(28-44(31,3)38(35)24-25-43(30,37)2)26-36-40(47(39)34-20-18-32(45)19-21-34)46-42(50)48(41(36)49)33-14-11-9-12-15-33/h9,11-12,14-15,18-21,26-27,30,35,37-38H,4-8,10,13,16-17,22-25,28H2,1-3H3/t30-,35-,37-,38-,43+,44-/m0/s1
Standard InChI Key: KIPJKAIXVHIDCV-PVNDXXHNSA-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: 690.37 | Molecular Weight (Monoisotopic): 689.3748 | AlogP: 10.69 | #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: 10.81 | CX LogD: 10.81 |
| Aromatic Rings: 2 | Heavy Atoms: 50 | QED Weighted: 0.16 | Np Likeness Score: 0.67 |
| 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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