4,4'-dimethoxy-2,2'-bipyridine

ID: ALA2205808

Cas Number: 17217-57-1

PubChem CID: 2733927

Product Number: D154601, Order Now?

Max Phase: Preclinical

Molecular Formula: C12H12N2O2

Molecular Weight: 216.24

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccnc(-c2cc(OC)ccn2)c1

Standard InChI:  InChI=1S/C12H12N2O2/c1-15-9-3-5-13-11(7-9)12-8-10(16-2)4-6-14-12/h3-8H,1-2H3

Standard InChI Key:  IMEVSAIFJKKDAP-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 16 17  0  0  0  0  0  0  0  0999 V2000
    2.6257   -5.9610    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0350   -5.2449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6196   -4.5344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7950   -4.5389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3876   -5.2597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8054   -5.9672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8600   -5.2401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2763   -5.9557    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1024   -5.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5131   -5.2334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0917   -4.5171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2670   -4.5243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3764   -3.8259    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7846   -3.1069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4990   -3.7976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3258   -3.7906    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  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12  7  1  0
  2  7  1  0
  4 13  1  0
 13 14  1  0
 11 15  1  0
 15 16  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA2205808

   4,4'-Dimethoxy-2,2'-bipyridyl

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: 216.24

Molecular Weight (Monoisotopic): 216.0899

AlogP: 2.16

#Rotatable Bonds: 3

Polar Surface Area: 44.24

Molecular Species: NEUTRAL

HBA: 4

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 4.70

CX LogP: 1.64

CX LogD: 1.64

Aromatic Rings: 2

Heavy Atoms: 16

QED Weighted: 0.79

Np Likeness Score: -0.28

References

1. Thiele S, Malmgaard-Clausen M, Engel-Andreasen J, Steen A, Rummel PC, Nielsen MC, Gloriam DE, Frimurer TM, Ulven T, Rosenkilde MM..  (2012)  Modulation in selectivity and allosteric properties of small-molecule ligands for CC-chemokine receptors.,  55  (18): [PMID:22957890] [10.1021/jm301121j]

Source

Source(1):

• Scientific Literature