(2R,3S,7R,8S,9S,10R)-5-Amidino-5-azapentacyclo[6.4.0.02,10.03,7.09,11]dodecane

ID: ALA3415952

Chembl Id: CHEMBL3415952

PubChem CID: 118733693

Max Phase: Preclinical

Molecular Formula: C12H17N3

Molecular Weight: 203.29

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  N=C(N)N1C[C@@H]2[C@H](C1)[C@H]1C3CC4[C@H]([C@H]41)[C@@H]32

Standard InChI:  InChI=1S/C12H17N3/c13-12(14)15-2-6-7(3-15)9-4-1-5-10(8(4)6)11(5)9/h4-11H,1-3H2,(H3,13,14)/t4?,5?,6-,7+,8+,9-,10+,11-

Standard InChI Key:  LLAKYHIDVYWLPR-JOGMWOLXSA-N

Alternative Forms

1. Parent:

   

   ALA3415952

   ---

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: 203.29

Molecular Weight (Monoisotopic): 203.1422

AlogP: 0.57

#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: 12.67

CX LogP: -0.14

CX LogD: -2.55

Aromatic Rings: ┄

Heavy Atoms: 15

QED Weighted: 0.45

Np Likeness Score: 0.74

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