ID: ALA5288630
Max Phase: Preclinical
Molecular Formula: C49H77NO13
Molecular Weight: 888.15
Associated Items:
Canonical SMILES: CC[C@H](C)[C@H]1O[C@]2(CC[C@@H]1C)C[C@@H]1C[C@@H](C/C=C(\C)[C@@H](O[C@H]3C[C@H](OC)[C@@H](O[C@H]4C[C@H](OC)[C@@H](NC)[C@H](C)O4)[C@H](C)O3)[C@@H](C)/C=C/C=C3\CO[C@@H]4[C@H](O)C(C)=C[C@@H](C(=O)O1)[C@]34O)O2
Standard InChI: InChI=1S/C49H77NO13/c1-12-26(2)44-29(5)18-19-48(63-44)24-35-21-34(62-48)17-16-28(4)43(27(3)14-13-15-33-25-56-46-42(51)30(6)20-36(47(52)59-35)49(33,46)53)60-40-23-38(55-11)45(32(8)58-40)61-39-22-37(54-10)41(50-9)31(7)57-39/h13-16,20,26-27,29,31-32,34-46,50-51,53H,12,17-19,21-25H2,1-11H3/b14-13+,28-16+,33-15+/t26-,27-,29-,31-,32-,34+,35-,36-,37-,38-,39-,40-,41-,42+,43-,44+,45-,46+,48+,49+/m0/s1
Standard InChI Key: MFUFCVFNPJFNOK-NSBHKLITSA-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: 888.15 | Molecular Weight (Monoisotopic): 887.5395 | AlogP: 5.83 | #Rotatable Bonds: 9 |
| Polar Surface Area: 161.86 | Molecular Species: BASE | HBA: 14 | HBD: 3 |
| #RO5 Violations: 3 | HBA (Lipinski): 14 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 12.55 | CX Basic pKa: 9.34 | CX LogP: 6.15 | CX LogD: 4.23 |
| Aromatic Rings: ┄ | Heavy Atoms: 63 | QED Weighted: 0.19 | Np Likeness Score: 2.41 |
| 1. Singh L, Singh K.. (2021) Ivermectin: A Promising Therapeutic for Fighting Malaria. Current Status and Perspective., 64 (14.0): [PMID:34242031] [10.1021/acs.jmedchem.1c00498] |
Source(1):