(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]heptadecane

ID: ALA3415948

Chembl Id: CHEMBL3415948

PubChem CID: 118733689

Max Phase: Preclinical

Molecular Formula: C16H21N

Molecular Weight: 227.35

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  C1C[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/C16H21N/c1-2-6-10-9-5(1)11-12(6)16-14(10)8-4-17-3-7(8)13(9)15(11)16/h5-17H,1-4H2/t5-,6+,7+,8-,9-,10+,11-,12?,13-,14+,15+,16?/m0/s1

Standard InChI Key:  RXLHZSXVHCXNET-ADKSMTRFSA-N

Alternative Forms

1. Parent:

   

   ALA3415948

   ---

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: 227.35

Molecular Weight (Monoisotopic): 227.1674

AlogP: 1.85

#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: 11.58

CX LogP: 1.03

CX LogD: -2.16

Aromatic Rings: ┄

Heavy Atoms: 17

QED Weighted: 0.67

Np Likeness Score: 0.61

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