ID: ALA508503
Chembl Id: CHEMBL508503
PubChem CID: 44567304
Max Phase: Preclinical
Molecular Formula: C35H40N2O4
Molecular Weight: 552.72
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC1CC(=O)N(c2ccccc2C(=O)OC[C@@H]2C[C@H](CCc3ccccc3)CN(CCCc3ccccc3)C2)C1=O
Standard InChI: InChI=1S/C35H40N2O4/c1-26-21-33(38)37(34(26)39)32-17-9-8-16-31(32)35(40)41-25-30-22-29(19-18-28-13-6-3-7-14-28)23-36(24-30)20-10-15-27-11-4-2-5-12-27/h2-9,11-14,16-17,26,29-30H,10,15,18-25H2,1H3/t26?,29-,30+/m0/s1
Standard InChI Key: ICKSMOFDKBVDMB-UZOINWKUSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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: 552.72 | Molecular Weight (Monoisotopic): 552.2988 | AlogP: 5.95 | #Rotatable Bonds: 11 |
| 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: 10.16 | CX LogP: 6.81 | CX LogD: 4.12 |
| Aromatic Rings: 3 | Heavy Atoms: 41 | QED Weighted: 0.22 | Np Likeness Score: 0.03 |
| 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] |
Source(1):
