ID: ALA3109319
PubChem CID: 76328397
Max Phase: Preclinical
Molecular Formula: C47H77NO18
Molecular Weight: 926.11
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: C[C@@H]1[C@H](O)[C@@H](C)/C=C/C=C/CC/C=C/C=C/C=C/C=C/[C@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N)[C@@H]2O)C[C@@H]2O[C@](O)(C[C@@H](O)[C@H](O)CC[C@@H](O)C[C@@H](O)C[C@@H](O)CC(=O)O[C@H]1C)C[C@H](O)[C@H]2C(=O)O.O
Standard InChI: InChI=1S/C47H75NO17.H2O/c1-27-17-15-13-11-9-7-5-6-8-10-12-14-16-18-34(64-46-44(58)41(48)43(57)30(4)63-46)24-38-40(45(59)60)37(54)26-47(61,65-38)25-36(53)35(52)20-19-31(49)21-32(50)22-33(51)23-39(55)62-29(3)28(2)42(27)56;/h5-6,8,10-18,27-38,40-44,46,49-54,56-58,61H,7,9,19-26,48H2,1-4H3,(H,59,60);1H2/b6-5+,10-8+,13-11+,14-12+,17-15+,18-16+;/t27-,28-,29-,30+,31+,32+,33+,34-,35+,36+,37-,38-,40+,41-,42+,43+,44-,46-,47+;/m0./s1
Standard InChI Key: XOQNJTMQFFAIPP-MZMZDCEBSA-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 |
|---|
| 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: Small molecule | 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: 926.11 | Molecular Weight (Monoisotopic): 925.5035 | AlogP: 0.94 | #Rotatable Bonds: 3 |
| Polar Surface Area: 319.61 | Molecular Species: ZWITTERION | HBA: 17 | HBD: 12 |
| #RO5 Violations: 3 | HBA (Lipinski): 18 | HBD (Lipinski): 13 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 3.72 | CX Basic pKa: 9.11 | CX LogP: -1.94 | CX LogD: -1.94 |
| Aromatic Rings: ┄ | Heavy Atoms: 65 | QED Weighted: 0.18 | Np Likeness Score: 1.80 |
| 1. Jansen R, Sood S, Huch V, Kunze B, Stadler M, Müller R.. (2014) Pyrronazols, metabolites from the myxobacteria Nannocystis pusilla and N. exedens, are unusual chlorinated pyrone-oxazole-pyrroles., 77 (2): [PMID:24460410] [10.1021/np400877r] |
Source(1):