ID: ALA458182
Chembl Id: CHEMBL458182
Max Phase: Preclinical
Molecular Formula: C27H32N2O4
Molecular Weight: 448.56
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC1CC(=O)N(c2ccccc2C(=O)OC[C@@H]2CCCN(CCCc3ccccc3)C2)C1=O
Standard InChI: InChI=1S/C27H32N2O4/c1-20-17-25(30)29(26(20)31)24-14-6-5-13-23(24)27(32)33-19-22-12-8-16-28(18-22)15-7-11-21-9-3-2-4-10-21/h2-6,9-10,13-14,20,22H,7-8,11-12,15-19H2,1H3/t20?,22-/m1/s1
Standard InChI Key: NRYVVKQFWADNAT-LWMIZPGFSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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: 448.56 | Molecular Weight (Monoisotopic): 448.2362 | AlogP: 4.09 | #Rotatable Bonds: 8 |
| Polar Surface Area: 66.92 | Molecular Species: BASE | HBA: 5 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 9.61 | CX LogP: 4.42 | CX LogD: 2.23 |
| Aromatic Rings: 2 | Heavy Atoms: 33 | QED Weighted: 0.45 | Np Likeness Score: -0.26 |
| 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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