4'-Chloro-[2,2';6',2'']terpyridine

ID: ALA2205805

Cas Number: 128143-89-5

PubChem CID: 667748

Product Number: S70231, Order Now?

Max Phase: Preclinical

Molecular Formula: C15H10ClN3

Molecular Weight: 267.72

Molecule Type: Small molecule

Names and Identifiers

Synonyms: 4'-Chloro-[2,2'6',2']Terpyridine | 4'-Chloro-2,2':6',2''-terpyridine|128143-89-5|4-chloro-2,6-dipyridin-2-ylpyridine|4'-Chloro-2,2':6',2'-terpyridine|4'-Chloro-2,2',6',2''-Terpyridine|2,2':6',2''-Terpyridine, 4'-chloro-|CHEMBL2205805|4-Chloro-2,2:6,2-Terpyridine|4/'-Chloro-2,2/':6/',2/'/'-terpyridine|MFCD00191930|4'-chloro-2,2';6',2''-terpyridine|YSWG811|SCHEMBL517337|DTXSID00349885|AHEMFMCEBIJRMU-UHFFFAOYSA-N|SMSSF-0625494|BDBM50401354|AKOS015891546|AMS_CNC_ID-110981057|CS-W004586|4'-Chloro-[2,Show More⌵

Canonical SMILES:  Clc1cc(-c2ccccn2)nc(-c2ccccn2)c1

Standard InChI:  InChI=1S/C15H10ClN3/c16-11-9-14(12-5-1-3-7-17-12)19-15(10-11)13-6-2-4-8-18-13/h1-10H

Standard InChI Key:  AHEMFMCEBIJRMU-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 19 21  0  0  0  0  0  0  0  0999 V2000
   17.2380  -20.5577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2369  -21.3772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9449  -21.7862    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.6546  -21.3768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6517  -20.5541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9431  -20.1488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3594  -21.7835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3594  -22.6018    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.0669  -23.0092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7749  -22.5994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7710  -21.7780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0629  -21.3743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5307  -21.7855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8231  -21.3747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1155  -21.7820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1144  -22.6001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8268  -23.0091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5314  -22.5994    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.9407  -19.3316    0.0000 Cl  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:

   

   ALA2205805

   4'-Chloro-2,2':6',2''-terpyridine

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: 267.72

Molecular Weight (Monoisotopic): 267.0563

AlogP: 3.86

#Rotatable Bonds: 2

Polar Surface Area: 38.67

Molecular Species: NEUTRAL

HBA: 3

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 3.20

CX LogP: 3.76

CX LogD: 3.76

Aromatic Rings: 3

Heavy Atoms: 19

QED Weighted: 0.71

Np Likeness Score: -0.93

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