ID: ALA5281077
Max Phase: Preclinical
Molecular Formula: C44H69N5O8S
Molecular Weight: 828.13
Associated Items:
Canonical SMILES: CC[C@H](C)[C@H]1C(=O)N(C)[C@@H](C)C(=O)O[C@H](C(C)(C)C)C[C@@H](C)C[C@H](O)[C@H](C)C2=NC(/C=C(\C)C(=O)N[C@@H](Cc3ccc(OC)cc3)C(=O)N(C)[C@@H](C)C(=O)N1C)CS2
Standard InChI: InChI=1S/C44H69N5O8S/c1-15-26(3)37-42(54)48(12)30(7)43(55)57-36(44(8,9)10)21-25(2)20-35(50)28(5)39-45-32(24-58-39)22-27(4)38(51)46-34(23-31-16-18-33(56-14)19-17-31)41(53)47(11)29(6)40(52)49(37)13/h16-19,22,25-26,28-30,32,34-37,50H,15,20-21,23-24H2,1-14H3,(H,46,51)/b27-22+/t25-,26-,28-,29-,30-,32?,34-,35-,36-,37-/m0/s1
Standard InChI Key: BAYCKSGCVUIVNR-ZXDYRORNSA-N
Molfile:
RDKit 2D
59 61 0 0 0 0 0 0 0 0999 V2000
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3 2 1 0
3 4 1 0
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58 59 1 6
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: 828.13 | Molecular Weight (Monoisotopic): 827.4867 | AlogP: 5.13 | #Rotatable Bonds: 5 |
| Polar Surface Area: 158.15 | Molecular Species: NEUTRAL | HBA: 10 | HBD: 2 |
| #RO5 Violations: 2 | HBA (Lipinski): 13 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 12.90 | CX Basic pKa: 3.96 | CX LogP: 5.44 | CX LogD: 5.44 |
| Aromatic Rings: 1 | Heavy Atoms: 58 | QED Weighted: 0.38 | Np Likeness Score: 1.20 |
| 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):