ID: ALA518865
Chembl Id: CHEMBL518865
PubChem CID: 44567302
Max Phase: Preclinical
Molecular Formula: C33H44N2O4
Molecular Weight: 532.73
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCCCCC[C@H]1C[C@@H](COC(=O)c2ccccc2N2C(=O)CC(C)C2=O)CN(CCCc2ccccc2)C1
Standard InChI: InChI=1S/C33H44N2O4/c1-3-4-5-7-15-27-21-28(23-34(22-27)19-12-16-26-13-8-6-9-14-26)24-39-33(38)29-17-10-11-18-30(29)35-31(36)20-25(2)32(35)37/h6,8-11,13-14,17-18,25,27-28H,3-5,7,12,15-16,19-24H2,1-2H3/t25?,27-,28+/m0/s1
Standard InChI Key: JKGWMMAVDYUWPT-JOTUXTEUSA-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: 532.73 | Molecular Weight (Monoisotopic): 532.3301 | AlogP: 6.28 | #Rotatable Bonds: 13 |
| Polar Surface Area: 66.92 | Molecular Species: BASE | HBA: 5 | HBD: ┄ |
| #RO5 Violations: 2 | HBA (Lipinski): 6 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: ┄ | CX Basic pKa: 10.13 | CX LogP: 7.01 | CX LogD: 4.35 |
| Aromatic Rings: 2 | Heavy Atoms: 39 | QED Weighted: 0.17 | Np Likeness Score: 0.12 |
| 1. Huang J, Orac CM, McKay S, McKay DB, Bergmeier SC.. (2008) The synthesis of 5-substituted ring E analogs of methyllycaconitine via the Suzuki-Miyaura cross-coupling reaction., 16 (7): [PMID:18272373] [10.1016/j.bmc.2008.01.050] |
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