6'-(4-Methylpiperazin-1-yl)-4-(3-(pyridin-2-yl)-1H-pyra-zol-4-yl)-2,3'-bipyridine

ID: ALA1829512

PubChem CID: 56667031

Max Phase: Preclinical

Molecular Formula: C23H23N7

Molecular Weight: 397.49

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CN1CCN(c2ccc(-c3cc(-c4c[nH]nc4-c4ccccn4)ccn3)cn2)CC1

Standard InChI:  InChI=1S/C23H23N7/c1-29-10-12-30(13-11-29)22-6-5-18(15-26-22)21-14-17(7-9-25-21)19-16-27-28-23(19)20-4-2-3-8-24-20/h2-9,14-16H,10-13H2,1H3,(H,27,28)

Standard InChI Key:  BVWNOAMYVMKTGC-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

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    0.9722  -15.9027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6850  -14.6629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3489  -13.3518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0916  -12.5672    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2601  -17.1362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8810  -17.5531    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5954  -17.1388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3074  -17.5481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3112  -18.3733    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5968  -18.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8786  -18.3765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0268  -18.7833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  9 10  1  0
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 11  7  2  0
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 23 18  1  0
  2 18  1  0
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  6  7  1  0
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  8  9  2  0
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  1  2  2  0
 27 30  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA1829512

   1-methyl-4-[5-[4-(5-pyridin-2-yl-1H-pyrazol-4-yl)pyridin-2-yl]pyridin-2-yl]piperazine

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: 397.49

Molecular Weight (Monoisotopic): 397.2015

AlogP: 3.35

#Rotatable Bonds: 4

Polar Surface Area: 73.83

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 7.47

CX LogP: 3.27

CX LogD: 2.93

Aromatic Rings: 4

Heavy Atoms: 30

QED Weighted: 0.57

Np Likeness Score: -1.63

References

1. Ciayadi R, Potdar M, Walton KL, Harrison CA, Kelso GF, Harris SJ, Hearn MT..  (2011)  2-Phenyl and 2-heterocyclic-4-(3-(pyridin-2-yl)-1H-pyrazol-4-yl)pyridines as inhibitors of TGF-β1 and activin A signalling.,  21  (18): [PMID:21783359] [10.1016/j.bmcl.2010.12.120]

Source

Source(1):

• Scientific Literature