| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5273180
Max Phase: Preclinical
Molecular Formula: C46H67N5O8
Molecular Weight: 818.07
Associated Items:
Representations
Canonical SMILES: CCC1CC(C)CC(=O)N(C)/C=C/CCC(C)C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@@H](Cc2ccccc2)C(=O)N(C)[C@@H]([C@@H](C)O)C(=O)N(C)[C@@H](Cc2ccccc2)C(=O)O1
Standard InChI: InChI=1S/C46H67N5O8/c1-11-36-26-31(4)27-39(53)48(7)25-19-18-20-32(5)42(54)47-40(30(2)3)44(56)49(8)37(28-34-21-14-12-15-22-34)43(55)51(10)41(33(6)52)45(57)50(9)38(46(58)59-36)29-35-23-16-13-17-24-35/h12-17,19,21-25,30-33,36-38,40-41,52H,11,18,20,26-29H2,1-10H3,(H,47,54)/b25-19+/t31?,32?,33-,36?,37+,38+,40+,41+/m1/s1
Standard InChI Key: LJNGIVUAMWQJIA-CVACONESSA-N
Associated Targets(non-human)
N2a 708 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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 |
|---|
Properties
| Molecular Weight: 818.07 | Molecular Weight (Monoisotopic): 817.4990 | AlogP: 4.61 | #Rotatable Bonds: 7 |
| Polar Surface Area: 156.87 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 13 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 12.66 | CX Basic pKa: | CX LogP: 5.00 | CX LogD: 5.00 |
| Aromatic Rings: 2 | Heavy Atoms: 59 | QED Weighted: 0.38 | Np Likeness Score: 1.15 |
References
| 1. Xu J, Zhang T, Yao J, Lu J, Liu Z, Ding L.. (2020) Recent advances in chemistry and bioactivity of marine cyanobacteria Moorea species., 201 [PMID:32652435] [10.1016/j.ejmech.2020.112473] |
Source
Source(1):