(1R,2R,3S,4S,5R,6S,9R,10S,11S,12S,16R,17R)-14-Amidino-14-azaheptacyclo[8.6.1.02,5.03,1104,9.06,17.012,16]heptadecane

ID: ALA3415949

Chembl Id: CHEMBL3415949

PubChem CID: 118733690

Max Phase: Preclinical

Molecular Formula: C17H23N3

Molecular Weight: 269.39

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  N=C(N)N1C[C@@H]2[C@H](C1)[C@@H]1[C@@H]3[C@H]4CC[C@H]5[C@@H]3[C@H]2[C@H]2[C@@H]5[C@@H]4[C@@H]12

Standard InChI:  InChI=1S/C17H23N3/c18-17(19)20-3-7-8(4-20)14-10-6-2-1-5-9(10)13(7)15-11(5)12(6)16(14)15/h5-16H,1-4H2,(H3,18,19)/t5-,6+,7+,8-,9-,10+,11-,12?,13-,14+,15+,16?/m0/s1

Standard InChI Key:  XDBODLGBYWMBCF-ADKSMTRFSA-N

Alternative Forms

1. Parent:

   

   ALA3415949

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 269.39

Molecular Weight (Monoisotopic): 269.1892

AlogP: 1.45

#Rotatable Bonds: ┄

Polar Surface Area: 53.11

Molecular Species: BASE

HBA: 1

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 12.59

CX LogP: 0.53

CX LogD: -1.89

Aromatic Rings: ┄

Heavy Atoms: 20

QED Weighted: 0.52

Np 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

Source(1):

• Scientific Literature