ID: ALA5289411
Max Phase: Preclinical
Molecular Formula: C43H67N5O8S
Molecular Weight: 814.10
Associated Items:
Canonical SMILES: COc1ccc(C[C@@H]2NC(=O)/C(C)=C/C3CSC(=N3)[C@@H](C)[C@@H](O)C[C@H](C)C[C@@H](C(C)(C)C)OC(=O)[C@H](C)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](C)N(C)C2=O)cc1
Standard InChI: InChI=1S/C43H67N5O8S/c1-24(2)36-41(53)47(12)29(7)42(54)56-35(43(8,9)10)20-25(3)19-34(49)27(5)38-44-31(23-57-38)21-26(4)37(50)45-33(22-30-15-17-32(55-14)18-16-30)40(52)46(11)28(6)39(51)48(36)13/h15-18,21,24-25,27-29,31,33-36,49H,19-20,22-23H2,1-14H3,(H,45,50)/b26-21+/t25-,27-,28-,29-,31?,33-,34-,35-,36-/m0/s1
Standard InChI Key: QYPABEUQMXOENV-NWZCPQEJSA-N
Molfile:
RDKit 2D
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M END| 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: | 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: 814.10 | Molecular Weight (Monoisotopic): 813.4710 | AlogP: 4.74 | #Rotatable Bonds: 4 |
| Polar Surface Area: 158.15 | Molecular Species: NEUTRAL | HBA: 10 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 13 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 12.95 | CX Basic pKa: 3.96 | CX LogP: 4.99 | CX LogD: 4.99 |
| Aromatic Rings: 1 | Heavy Atoms: 57 | QED Weighted: 0.41 | Np Likeness Score: 1.17 |
| 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(1):