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ID: ALA4870860
Max Phase: Preclinical
Molecular Formula: C110H174N12O7
Molecular Weight: 1776.68
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CC1(C)CC[C@]2(C(=O)NCCCc3cn(CC(CO)(Cn4cc(CCCNC(=O)[C@]56CCC(C)(C)C[C@H]5C5=CC[C@@H]7[C@@]8(C)CC[C@H](O)C(C)(C)[C@@H]8CC[C@@]7(C)[C@]5(C)CC6)nn4)Cn4cc(CCCNC(=O)[C@]56CCC(C)(C)C[C@H]5C5=CC[C@@H]7[C@@]8(C)CC[C@H](O)C(C)(C)[C@@H]8CC[C@@]7(C)[C@]5(C)CC6)nn4)nn3)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
Standard InChI: InChI=1S/C110H174N12O7/c1-92(2)46-52-108(55-49-101(16)74(77(108)61-92)28-31-83-98(13)40-37-86(124)95(7,8)80(98)34-43-104(83,101)19)89(127)111-58-22-25-71-64-120(117-114-71)67-107(70-123,68-121-65-72(115-118-121)26-23-59-112-90(128)109-53-47-93(3,4)62-78(109)75-29-32-84-99(14)41-38-87(125)96(9,10)81(99)35-44-105(84,20)102(75,17)50-56-109)69-122-66-73(116-119-122)27-24-60-113-91(129)110-54-48-94(5,6)63-79(110)76-30-33-85-100(15)42-39-88(126)97(11,12)82(100)36-45-106(85,21)103(76,18)51-57-110/h28-30,64-66,77-88,123-126H,22-27,31-63,67-70H2,1-21H3,(H,111,127)(H,112,128)(H,113,129)/t77-,78-,79-,80-,81-,82-,83+,84+,85+,86-,87-,88-,98-,99-,100-,101+,102+,103+,104+,105+,106+,108-,109-,110-/m0/s1
Standard InChI Key: VWZKICQJOZRYHL-UUMBHDIKSA-N
Associated Targets(non-human)
Influenza A virus 11224 Activities
MDCK 10148 Activities
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Hemagglutinin 38 Activities
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Influenza B virus 2113 Activities
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 1776.68 | Molecular Weight (Monoisotopic): 1775.3628 | 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: |
References
| 1. Shao L, Yang F, Su Y, Li W, Zhang J, Xu H, Huang B, Sun M, Mu Y, Zhang Y, Yu F.. (2021) Design and Synthesis of Oleanolic Acid Trimers to Enhance Inhibition of Influenza Virus Entry., 12 (11.0): [PMID:34795865] [10.1021/acsmedchemlett.1c00374] |
Source
Source(1):