(1S,2R,4aS,6aS,6bR,8aR,10S,12aR,12bR,14bS)-10-((2R,3R,4S,5S,6R)-4-hydroxy-6-(hydroxymethyl)-3,5-bis((2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyltetrahydro-2H-pyran-2-yloxy)tetrahydro-2H-pyran-2-yloxy)-1,2,6a,6b,9,9,12a-heptamethyl-N-(2-morpholinoethyl)-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxamide

ID: ALA4565295

Chembl Id: CHEMBL4565295

PubChem CID: 155543844

Max Phase: Preclinical

Molecular Formula: C54H90N2O16

Molecular Weight: 1023.31

Molecule Type: Unknown

Associated Items:

Names and Identifiers

Canonical SMILES:  C[C@H]1[C@H](C)CC[C@]2(C(=O)NCCN3CCOCC3)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](CO)[C@@H](O[C@@H]7O[C@@H](C)[C@H](O)[C@@H](O)[C@H]7O)[C@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@]43C)[C@H]12

Standard InChI:  InChI=1S/C54H90N2O16/c1-27-12-17-54(49(65)55-20-21-56-22-24-66-25-23-56)19-18-52(8)31(36(54)28(27)2)10-11-34-51(7)15-14-35(50(5,6)33(51)13-16-53(34,52)9)70-48-45(72-47-42(63)40(61)38(59)30(4)68-47)43(64)44(32(26-57)69-48)71-46-41(62)39(60)37(58)29(3)67-46/h10,27-30,32-48,57-64H,11-26H2,1-9H3,(H,55,65)/t27-,28+,29+,30+,32-,33+,34-,35+,36+,37+,38+,39-,40-,41-,42-,43+,44-,45-,46+,47+,48+,51+,52-,53-,54+/m1/s1

Standard InChI Key:  ILIASWBSJHHSBE-KDOBVTSBSA-N

Alternative Forms

  1. Parent:

    ALA4565295

    ---

Associated Targets(Human)

A549 (127892 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Associated Targets(non-human)

Influenza A virus (11224 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
H5N1 subtype (135 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Vesicular stomatitis virus (4460 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
MDCK (10148 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
HA Hemagglutinin (40 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: UnknownTopical: NoFirst In Class: NoBlack Box: No
Chirality: NoAvailability: NoProdrug: No

Drug Indications

MESH IDMESH Heading EFO IDsEFO TermsMax Phase for IndicationReferences

Mechanisms of Action

Mechanism of ActionAction Typetarget IDTarget NameTarget TypeTarget OrganismBinding Site NameReferences

Calculated Properties

Molecular Weight: 1023.31Molecular Weight (Monoisotopic): 1022.6290AlogP: #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. Li H, Chen L, Li S, Liao Y, Wang L, Liu Z, Liu S, Song G..  (2019)  Incorporation of privileged structures into 3-O-β-chacotriosyl ursolic acid can enhance inhibiting the entry of the H5N1 virus.,  29  (18): [PMID:31371135] [10.1016/j.bmcl.2019.07.028]

Source