(-)-Isoanatabine

ID: ALA4781983

PubChem CID: 101511351

Max Phase: Preclinical

Molecular Formula: C10H12N2

Molecular Weight: 160.22

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  C1=C[C@@H](c2cccnc2)NCC1

Standard InChI:  InChI=1S/C10H12N2/c1-2-7-12-10(5-1)9-4-3-6-11-8-9/h1,3-6,8,10,12H,2,7H2/t10-/m0/s1

Standard InChI Key:  KNPGBZJGBROZLM-JTQLQIEISA-N

Molfile:  

 
     RDKit          2D

 12 13  0  0  0  0  0  0  0  0999 V2000
    5.4507   -6.5623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4495   -7.3818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1576   -7.7908    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8672   -7.3813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8644   -6.5587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1558   -6.1534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5680   -6.1475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2771   -6.5556    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9812   -6.1478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9823   -5.3303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2732   -4.9222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5630   -5.3316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  7  8  1  0
  7 12  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
  7  5  1  6
M  END

Alternative Forms

1. Parent:

   

   ALA4781983

   3-[(6S)-1,2,3,6-tetrahydropyridin-6-yl]pyridine

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: 160.22

Molecular Weight (Monoisotopic): 160.1000

AlogP: 1.67

#Rotatable Bonds: 1

Polar Surface Area: 24.92

Molecular Species: BASE

HBA: 2

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 2

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 8.50

CX LogP: 1.02

CX LogD: -0.12

Aromatic Rings: 1

Heavy Atoms: 12

QED Weighted: 0.63

Np Likeness Score: 0.00

References

1. Lin SX,Curtis MA,Sperry J.  (2020)  Pyridine alkaloids with activity in the central nervous system.,  28  (24): [PMID:33120080] [10.1016/j.bmc.2020.115820]

Source

Source(1):

• Scientific Literature