| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA5281013
Max Phase: Preclinical
Molecular Formula: C32H43BrO8
Molecular Weight: 635.59
Associated Items:
Representations
Canonical SMILES: CO[C@@H](CC[C@H](C)[C@@H](O)[C@@H](C)/C=C/C1=C(C(=O)O[C@@H]2CC(=O)O[C@@H]2C)C(=O)[C@H](C)CC1(C)C)c1cc(O)ccc1Br
Standard InChI: InChI=1S/C32H43BrO8/c1-17(29(36)18(2)9-13-25(39-7)22-14-21(34)10-12-24(22)33)8-11-23-28(30(37)19(3)16-32(23,5)6)31(38)41-26-15-27(35)40-20(26)4/h8,10-12,14,17-20,25-26,29,34,36H,9,13,15-16H2,1-7H3/b11-8+/t17-,18-,19+,20+,25-,26+,29-/m0/s1
Standard InChI Key: QKLWRXPNVSGLOD-BZILHIHASA-N
Associated Targets(non-human)
L1210 27553 Activities
Nitzschia amabilis 14 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
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: 635.59 | Molecular Weight (Monoisotopic): 634.2141 | AlogP: 5.99 | #Rotatable Bonds: 11 |
| Polar Surface Area: 119.36 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 2 |
| #RO5 Violations: 2 | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 8.92 | CX Basic pKa: | CX LogP: 6.54 | CX LogD: 6.53 |
| Aromatic Rings: 1 | Heavy Atoms: 41 | QED Weighted: 0.22 | Np Likeness Score: 1.65 |
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):