ID: ALA517773
Chembl Id: CHEMBL517773
PubChem CID: 44567305
Max Phase: Preclinical
Molecular Formula: C34H44N2O4
Molecular Weight: 544.74
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC1CC(=O)N(c2ccccc2C(=O)OC[C@@H]2C[C@H](CC3CCCCC3)CN(CCCc3ccccc3)C2)C1=O
Standard InChI: InChI=1S/C34H44N2O4/c1-25-19-32(37)36(33(25)38)31-17-9-8-16-30(31)34(39)40-24-29-21-28(20-27-13-6-3-7-14-27)22-35(23-29)18-10-15-26-11-4-2-5-12-26/h2,4-5,8-9,11-12,16-17,25,27-29H,3,6-7,10,13-15,18-24H2,1H3/t25?,28-,29+/m0/s1
Standard InChI Key: JMEJNSTXGQNDRT-GILCRSPOSA-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: 544.74 | Molecular Weight (Monoisotopic): 544.3301 | AlogP: 6.28 | #Rotatable Bonds: 10 |
| 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: 6.83 | CX LogD: 4.15 |
| Aromatic Rings: 2 | Heavy Atoms: 40 | QED Weighted: 0.26 | Np Likeness Score: -0.04 |
| 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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