[2,2';6',2'']Terpyridin-4'-ol

ID: ALA2205804

Cas Number: 128143-88-4

PubChem CID: 619353

Product Number: B152130, Order Now?

Max Phase: Preclinical

Molecular Formula: C15H11N3O

Molecular Weight: 249.27

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Oc1cc(-c2ccccn2)nc(-c2ccccn2)c1

Standard InChI:  InChI=1S/C15H11N3O/c19-11-9-14(12-5-1-3-7-16-12)18-15(10-11)13-6-2-4-8-17-13/h1-10H,(H,18,19)

Standard InChI Key:  HRORSVNZQWCZTD-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 19 21  0  0  0  0  0  0  0  0999 V2000
   10.0818  -20.7121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0806  -21.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7954  -21.9523    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.5118  -21.5390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5090  -20.7085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7936  -20.2994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2234  -21.9496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2233  -22.7757    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.9376  -23.1870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6524  -22.7734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6485  -21.9441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9336  -21.5365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3677  -21.9517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6533  -21.5369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9390  -21.9482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9379  -22.7740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6570  -23.1869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3684  -22.7733    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7911  -19.4744    0.0000 O   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
  4  7  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 13  1  0
  2 13  1  0
  6 19  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA2205804

   2,6-Bis(2-pyridyl)-4(1H)-pyridone

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: 249.27

Molecular Weight (Monoisotopic): 249.0902

AlogP: 2.91

#Rotatable Bonds: 2

Polar Surface Area: 58.90

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 10.03

CX Basic pKa: 3.18

CX LogP: 2.85

CX LogD: 2.85

Aromatic Rings: 3

Heavy Atoms: 19

QED Weighted: 0.76

Np Likeness Score: -0.29

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