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

ID: ALA3415951

Chembl Id: CHEMBL3415951

PubChem CID: 118733692

Max Phase: Preclinical

Molecular Formula: C11H15N

Molecular Weight: 161.25

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  C1C2[C@@H]3[C@H]2[C@@H]2C1[C@H]3[C@@H]1CNC[C@@H]12

Standard InChI:  InChI=1S/C11H15N/c1-4-8-6-2-12-3-7(6)9(4)11-5(1)10(8)11/h4-12H,1-3H2/t4?,5?,6-,7+,8+,9-,10+,11-

Standard InChI Key:  SHLGZFNGFOSBOS-JOGMWOLXSA-N

Alternative Forms

1. Parent:

   

   ALA3415951

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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: 161.25

Molecular Weight (Monoisotopic): 161.1204

AlogP: 0.96

#Rotatable Bonds: ┄

Polar Surface Area: 12.03

Molecular Species: BASE

HBA: 1

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 1

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 11.50

CX LogP: 0.37

CX LogD: -2.82

Aromatic Rings: ┄

Heavy Atoms: 12

QED Weighted: 0.56

Np Likeness Score: 0.80

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