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ID: ALA5187320
Max Phase: Preclinical
Molecular Formula: C88H109N27O29
Molecular Weight: 2009.00
Associated Items:
Representations
Canonical SMILES: CC[C@@H](CCCCc1cn([C@H]2[C@H](O)[C@@H](O)[C@H](n3cc(-c4ccc(-c5cn([C@@H]6O[C@H](CO)[C@@H](n7cc(-c8cc(O)c(-c9cn([C@@H]%10O[C@H](CO)[C@@H](n%11cc(-c%12ccc(-c%13cn([C@@H]%14O[C@H](CO)[C@@H](n%15cc(CCCC[C@H](CC)O[C@@H]%16OC(C(=O)O)=C[C@H](O)[C@H]%16NC(C)=O)nn%15)[C@H](O)[C@H]%14O)nn%13)cc%12)nn%11)[C@H](O)[C@H]%10O)nn9)cc8O)nn7)[C@H](O)[C@H]6O)nn5)cc4)nn3)O[C@@H]2CO)nn1)O[C@@H]1OC(C(=O)O)=C[C@H](N)[C@H]1NC(C)=O
Standard InChI: InChI=1S/C88H109N27O29/c1-5-47(137-87-67(90-39(3)120)51(89)25-61(143-87)85(133)134)13-9-7-11-45-27-108(100-92-45)69-63(35-116)140-82(78(130)73(69)125)113-31-54(96-105-113)43-19-21-44(22-20-43)55-32-114(106-97-55)83-79(131)76(128)72(66(38-119)141-83)111-33-56(98-103-111)49-23-59(123)50(24-58(49)122)57-34-115(107-99-57)84-80(132)75(127)71(65(37-118)142-84)110-29-52(94-102-110)41-15-17-42(18-16-41)53-30-112(104-95-53)81-77(129)74(126)70(64(36-117)139-81)109-28-46(93-101-109)12-8-10-14-48(6-2)138-88-68(91-40(4)121)60(124)26-62(144-88)86(135)136/h15-34,47-48,51,60,63-84,87-88,116-119,122-132H,5-14,35-38,89H2,1-4H3,(H,90,120)(H,91,121)(H,133,134)(H,135,136)/t47-,48-,51-,60-,63+,64+,65+,66+,67+,68+,69+,70+,71+,72+,73-,74-,75-,76-,77+,78+,79+,80+,81+,82+,83+,84+,87+,88+/m0/s1
Standard InChI Key: VHXWTZXSOZSPOT-WHNNSLAJSA-N
Associated Targets(non-human)
Human immunodeficiency virus type 1 integrase 9041 Activities
Influenza A virus 11224 Activities
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MDCK-II 565 Activities
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Molecule Features
| 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 |
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: 2009.00 | Molecular Weight (Monoisotopic): 2007.7885 | 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. Wei X, Du W, Duca M, Yu G, de Vries E, de Haan CAM, Pieters RJ.. (2022) Preventing Influenza A Virus Infection by Mixed Inhibition of Neuraminidase and Hemagglutinin by Divalent Inhibitors., 65 (10.0): [PMID:35549211] [10.1021/acs.jmedchem.2c00319] |
Source
Source(1):