ID: ALA4239696
PubChem CID: 145986137
Max Phase: Preclinical
Molecular Formula: C66H82IN3O22S2
Molecular Weight: 1460.42
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCN[C@H]1CO[C@@H](O[C@H]2[C@H](OC[C@]34C#C/C=C\C#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/C66H82IN3O22S2/c1-10-68-41-33-84-46(32-44(41)79-6)89-57-52(73)50(69-91-47-31-43(71)59(38(5)86-47)93-60(75)48-35(2)49(67)55(58(82-9)54(48)80-7)90-61-53(74)56(81-8)51(72)37(4)88-61)36(3)87-62(57)85-34-64-26-19-12-11-16-25-45-65(28-20-27-64)66(64,92-65)40-23-17-18-24-42(40)70(45)63(76)83-29-30-94(77,78)39-21-14-13-15-22-39/h11-15,17-18,21-24,36-38,41,43-47,50-53,56-57,59,61-62,68-69,71-74H,10,20,27-34H2,1-9H3/b12-11-/t36-,37+,38-,41+,43+,44+,45-,46+,47+,50-,51+,52+,53-,56-,57-,59-,61+,62-,64-,65-,66-/m1/s1
Standard InChI Key: DPELRUGFXKLLLM-WMGWZNRNSA-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: 1460.42 | Molecular Weight (Monoisotopic): 1459.3876 | 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):