(1-Aza-bicyclo[2.2.2]oct-2-yl)-thiazol-2-yl-methanol

ID: ALA4524102

PubChem CID: 155543957

Max Phase: Preclinical

Molecular Formula: C11H16N2OS

Molecular Weight: 224.33

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O[C@H](c1nccs1)[C@@H]1CC2CCN1CC2

Standard InChI:  InChI=1S/C11H16N2OS/c14-10(11-12-3-6-15-11)9-7-8-1-4-13(9)5-2-8/h3,6,8-10,14H,1-2,4-5,7H2/t9-,10-/m0/s1

Standard InChI Key:  GNDDVDSPZITGIA-UWVGGRQHSA-N

Molfile:  

     RDKit          2D

 16 18  0  0  1  0  0  0  0  0999 V2000
    2.0025   -3.2260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7170   -3.6385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2880   -3.6385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4315   -3.2260    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5344   -3.3029    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2018   -4.4590    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.7170   -4.4635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0177   -3.9160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3948   -4.6305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1459   -3.6385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2940   -3.7760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0025   -2.4010    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4315   -4.8760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1459   -4.4635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2940   -4.3260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7170   -2.8135    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0
  3  1  1  0
  4  2  1  0
  5  3  2  0
  6  3  1  0
  7  2  1  0
  8  5  1  0
  9  6  1  0
 10  4  1  0
  4 11  1  0
  1 12  1  1
 13  7  1  0
 13 14  1  0
 13 15  1  0
  9  8  2  0
 11 15  1  0
 10 14  1  0
  2 16  1  6
M  END

Alternative Forms

1. Parent:

   

   ALA4524102

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 224.33

Molecular Weight (Monoisotopic): 224.0983

AlogP: 1.66

#Rotatable Bonds: 2

Polar Surface Area: 36.36

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 12.68

CX Basic pKa: 7.99

CX LogP: 0.89

CX LogD: 0.20

Aromatic Rings: 1

Heavy Atoms: 15

QED Weighted: 0.83

Np Likeness Score: -0.10

References

1. Nelson PH, Strosberg AM, Untch KG..  (1980)  Mono- and diaryl-2-quinuclidinylcarbinols with local anesthetic and antiarrhythmic activity.,  23  (2): [PMID:7359531] [10.1021/jm00176a014]

Source

Source(1):

• Scientific Literature