(1R,2R,3S,4S,5R,6S,9R,10S,11S,12S,16R,17R)-14-Azaheptacyclo[8.6.1.02,5.03,1104,9.06,17.012,16]heptadec-7-ene

ID: ALA3415947

Chembl Id: CHEMBL3415947

PubChem CID: 118733688

Max Phase: Preclinical

Molecular Formula: C16H19N

Molecular Weight: 225.34

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  C1=C[C@H]2[C@H]3[C@H]4[C@@H]1[C@@H]1[C@H]2[C@@H]2[C@H]3[C@@H]3CNC[C@@H]3[C@H]4[C@H]12

Standard InChI:  InChI=1S/C16H19N/c1-2-6-10-9-5(1)11-12(6)16-14(10)8-4-17-3-7(8)13(9)15(11)16/h1-2,5-17H,3-4H2/t5-,6+,7+,8-,9-,10+,11-,12?,13-,14+,15+,16?/m0/s1

Standard InChI Key:  LWKNYZRPASAPGY-ADKSMTRFSA-N

Alternative Forms

  1. Parent:

    ALA3415947

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Associated Targets(non-human)

Influenza A virus (11224 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
M Matrix protein 2 (436 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
MDCK (10148 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Influenza B virus (2113 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: Small moleculeTopical: 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: 225.34Molecular Weight (Monoisotopic): 225.1517AlogP: 1.62#Rotatable Bonds:
Polar Surface Area: 12.03Molecular Species: BASEHBA: 1HBD: 1
#RO5 Violations: HBA (Lipinski): 1HBD (Lipinski): 1#RO5 Violations (Lipinski):
CX Acidic pKa: CX Basic pKa: 11.58CX LogP: 0.67CX LogD: -2.53
Aromatic Rings: Heavy Atoms: 17QED Weighted: 0.62Np Likeness Score: 0.59

References

1. Rey-Carrizo M, Gazzarrini S, Llabrés S, Frigolé-Vivas M, Juárez-Jiménez J, Font-Bardia M, Naesens L, Moroni A, Luque FJ, Vázquez S..  (2015)  New polycyclic dual inhibitors of the wild type and the V27A mutant M2 channel of the influenza A virus with unexpected binding mode.,  96  [PMID:25899336] [10.1016/j.ejmech.2015.04.030]

Source