| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4780512
Max Phase: Preclinical
Molecular Formula: C39H66N2O8
Molecular Weight: 690.96
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CC(C)(C)OC(=O)NCC(=O)NCC(=O)O[C@H]1CC[C@]2(C)[C@H]3C[C@@H](O)[C@@H]4[C@@H]([C@]5(C)CC[C@H](C(C)(C)O)O5)CC[C@@]4(C)[C@]3(C)CC[C@H]2C1(C)C
Standard InChI: InChI=1S/C39H66N2O8/c1-33(2,3)49-32(45)41-21-29(43)40-22-30(44)47-27-14-16-36(8)25(34(27,4)5)13-18-37(9)26(36)20-24(42)31-23(12-17-38(31,37)10)39(11)19-15-28(48-39)35(6,7)46/h23-28,31,42,46H,12-22H2,1-11H3,(H,40,43)(H,41,45)/t23-,24+,25-,26+,27-,28+,31-,36-,37+,38+,39-/m0/s1
Standard InChI Key: QCIDNIHEOHAIAB-IBRXEVPMSA-N
Associated Targets(non-human)
RAW264.7 (28094 Activities)
Rela Transcription factor p65 (175 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Mapk1 Mitogen-activated protein kinase 1 and 3 (ERK2 and ERK1) (70 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 690.96 | Molecular Weight (Monoisotopic): 690.4819 | AlogP: 5.90 | #Rotatable Bonds: 7 |
| Polar Surface Area: 143.42 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 4 |
| #RO5 Violations: 2 | HBA (Lipinski): 10 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 12.50 | CX Basic pKa: | CX LogP: 4.46 | CX LogD: 4.46 |
| Aromatic Rings: 0 | Heavy Atoms: 49 | QED Weighted: 0.24 | Np Likeness Score: 1.93 |
References
| 1. Yang G,Gao M,Sun Y,Wang C,Fang X,Gao H,Diao W,Yu H. (2020) Design, synthesis and anti-inflammatory activity of 3-amino acid derivatives of ocotillol-type sapogenins., 202 [PMID:32650181] [10.1016/j.ejmech.2020.112507] |
Source
Source(1):