| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA1084189
Max Phase: Preclinical
Molecular Formula: C77H108N20O21
Molecular Weight: 1649.83
Molecule Type: Protein
Associated Items:
Representations
Canonical SMILES: CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)O
Standard InChI: InChI=1S/C77H108N20O21/c1-6-41(2)62(95-70(111)53(32-45-16-9-7-10-17-45)88-60(101)37-83-66(107)52(34-47-23-25-49(100)26-24-47)92-72(113)58-21-14-30-96(58)74(115)50(78)27-28-61(102)103)73(114)87-44(5)65(106)90-54(33-46-18-11-8-12-19-46)68(109)93-56(38-98)71(112)89-51(20-13-29-82-77(79)80)67(108)86-42(3)63(104)85-43(4)64(105)91-55(35-48-36-81-40-84-48)69(110)94-57(39-99)75(116)97-31-15-22-59(97)76(117)118/h7-12,16-19,23-26,36,40-44,50-59,62,98-100H,6,13-15,20-22,27-35,37-39,78H2,1-5H3,(H,81,84)(H,83,107)(H,85,104)(H,86,108)(H,87,114)(H,88,101)(H,89,112)(H,90,106)(H,91,105)(H,92,113)(H,93,109)(H,94,110)(H,95,111)(H,102,103)(H,117,118)(H4,79,80,82)/t41-,42-,43-,44-,50-,51-,52-,53-,54-,55-,56-,57-,58-,59-,62-/m0/s1
Standard InChI Key: YYHJRHFTLYSLPY-TXTTXKTFSA-N
Associated Targets(non-human)
Hemagglutinin 38 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Protein | 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: 1649.83 | Molecular Weight (Monoisotopic): 1648.7998 | 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. Matsubara T, Onishi A, Saito T, Shimada A, Inoue H, Taki T, Nagata K, Okahata Y, Sato T.. (2010) Sialic acid-mimic peptides as hemagglutinin inhibitors for anti-influenza therapy., 53 (11): [PMID:20476787] [10.1021/jm1002183] |
Source
Source(1):