4-(7-(1-ethylpiperidin-4-yl)-2-(4-fluorophenyl)imidazo[1,2-a]pyridin-3-yl)pyrimidin-2-amine

ID: ALA498553

Cas Number: 762172-83-8

PubChem CID: 10070518

Max Phase: Preclinical

Molecular Formula: C24H25FN6

Molecular Weight: 416.50

Molecule Type: Small molecule

This compound is available for customization.

Associated Items:

Names and Identifiers

Canonical SMILES:  CCN1CCC(c2ccn3c(-c4ccnc(N)n4)c(-c4ccc(F)cc4)nc3c2)CC1

Standard InChI:  InChI=1S/C24H25FN6/c1-2-30-12-8-16(9-13-30)18-10-14-31-21(15-18)29-22(17-3-5-19(25)6-4-17)23(31)20-7-11-27-24(26)28-20/h3-7,10-11,14-16H,2,8-9,12-13H2,1H3,(H2,26,27,28)

Standard InChI Key:  LKJQIVQCJBWGDC-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

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   14.3887  -12.7060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0972  -13.1297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8198  -12.7273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8296  -11.8968    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.1205  -11.4768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5286  -13.1495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5997  -13.9690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4042  -14.1515    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.8962  -14.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1750  -13.9898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4676  -14.4128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.2061  -15.6395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9105  -15.2142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7729  -15.6633    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.1306  -10.6519    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.2828  -12.8222    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.8269  -13.4434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6325  -13.2836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9004  -12.5031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3562  -11.8819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5441  -12.0412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7071  -12.3431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2490  -12.9664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0553  -12.8097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3262  -12.0300    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.7843  -11.4067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9715  -11.5630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1362  -11.8737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6766  -12.4971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  4  7  1  0
 14 15  2  0
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  8 10  1  0
  7  8  2  0
 13 16  1  0
  3  4  2  0
  6 17  1  0
 18 19  1  0
  8  9  1  0
  9 19  2  0
 18  7  1  0
  4  5  1  0
  2  3  1  0
 18 23  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 24 25  1  0
 10 11  2  0
  5  6  2  0
 11 12  1  0
  6  1  1  0
 12 13  2  0
  1  2  2  0
 24 29  1  0
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 26 27  1  0
 27 28  1  0
 28 29  1  0
 21 24  1  0
 13 14  1  0
 27 30  1  0
 30 31  1  0
M  END

Associated Targets(non-human)

Eimeria acervulina (464 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Eimeria tenella (990 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Eimeria mitis (216 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Eimeria maxima (199 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
PKG cGMP-dependent protein kinase (275 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: Small moleculeTopical: NoFirst In Class: NoBlack Box: No
Chirality: NoAvailability: NoProdrug: No

Drug Indications

MESH IDMESH Heading EFO IDsEFO TermsMax Phase for IndicationReferences

Mechanisms of Action

Mechanism of ActionAction Typetarget IDTarget NameTarget TypeTarget OrganismBinding Site NameReferences

Biocomponents

Calculated Properties

Molecular Weight: 416.50Molecular Weight (Monoisotopic): 416.2125AlogP: 4.38#Rotatable Bonds: 4
Polar Surface Area: 72.34Molecular Species: BASEHBA: 6HBD: 1
#RO5 Violations: HBA (Lipinski): 6HBD (Lipinski): 2#RO5 Violations (Lipinski):
CX Acidic pKa: CX Basic pKa: 9.31CX LogP: 3.66CX LogD: 1.75
Aromatic Rings: 4Heavy Atoms: 31QED Weighted: 0.53Np Likeness Score: -1.25

References

1. Scribner A, Dennis R, Lee S, Ouvry G, Perrey D, Fisher M, Wyvratt M, Leavitt P, Liberator P, Gurnett A, Brown C, Mathew J, Thompson D, Schmatz D, Biftu T..  (2008)  Synthesis and biological activity of imidazopyridine anticoccidial agents: Part II.,  43  (6): [PMID:17981367] [10.1016/j.ejmech.2007.09.013]

Source