ID: ALA4239508
PubChem CID: 145983732
Max Phase: Preclinical
Molecular Formula: C67H86IN3O23S2
Molecular Weight: 1492.46
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCN[C@H]1CO[C@@H](O[C@H]2[C@H](OCOC[C@@]34C#CCCC#C[C@@H]5N(C(=O)OCCS(=O)(=O)c6ccccc6)c6ccccc6[C@]36O[C@@]56CCC4)O[C@H](C)[C@@H](NO[C@H]3C[C@H](O)[C@H](SC(=O)c4c(C)c(I)c(O[C@@H]5O[C@@H](C)[C@H](O)[C@@H](OC)[C@H]5O)c(OC)c4OC)[C@@H](C)O3)[C@@H]2O)C[C@@H]1OC
Standard InChI: InChI=1S/C67H86IN3O23S2/c1-10-69-42-33-86-47(32-45(42)80-6)91-58-53(74)51(70-93-48-31-44(72)60(39(5)88-48)95-61(76)49-36(2)50(68)56(59(83-9)55(49)81-7)92-62-54(75)57(82-8)52(73)38(4)90-62)37(3)89-63(58)87-35-84-34-65-26-19-12-11-16-25-46-66(28-20-27-65)67(65,94-66)41-23-17-18-24-43(41)71(46)64(77)85-29-30-96(78,79)40-21-14-13-15-22-40/h13-15,17-18,21-24,37-39,42,44-48,51-54,57-58,60,62-63,69-70,72-75H,10-12,20,27-35H2,1-9H3/t37-,38+,39-,42+,44+,45+,46+,47+,48+,51-,52+,53+,54-,57-,58-,60-,62+,63-,65+,66+,67+/m1/s1
Standard InChI Key: JYUPPKHXRREPKK-ALMHQVOJSA-N
Molfile:
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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: 1492.46 | Molecular Weight (Monoisotopic): 1491.4138 | AlogP: ┄ | #Rotatable Bonds: ┄ |
| Polar Surface Area: ┄ | Molecular Species: ┄ | HBA: ┄ | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): ┄ | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: ┄ | CX LogD: ┄ |
| Aromatic Rings: ┄ | Heavy Atoms: ┄ | QED Weighted: ┄ | Np Likeness Score: ┄ |
| 1. Choudhary S, Singh PK, Verma H, Singh H, Silakari O.. (2018) Success stories of natural product-based hybrid molecules for multi-factorial diseases., 151 [PMID:29605809] [10.1016/j.ejmech.2018.03.057] |
Source(1):