1-[(1-benzyl-1H-1,2,3-triazol-4-yl)methyl]-N-methyl-3-[6-(piperazin-1-yl)pyridin-3-yl]-1H-pyrazolo[3,4-d]pyrimidin-6-amine

ID: ALA4210084

PubChem CID: 145966620

Max Phase: Preclinical

Molecular Formula: C25H27N11

Molecular Weight: 481.57

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CNc1ncc2c(-c3ccc(N4CCNCC4)nc3)nn(Cc3cn(Cc4ccccc4)nn3)c2n1

Standard InChI:  InChI=1S/C25H27N11/c1-26-25-29-14-21-23(19-7-8-22(28-13-19)34-11-9-27-10-12-34)32-36(24(21)30-25)17-20-16-35(33-31-20)15-18-5-3-2-4-6-18/h2-8,13-14,16,27H,9-12,15,17H2,1H3,(H,26,29,30)

Standard InChI Key:  USPKFTCYXHJXCN-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

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   14.7303   -5.3994    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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 13 16  1  0
  7 22  1  0
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 34 35  1  0
 35 36  2  0
 36 31  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4210084

   ---

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: 481.57

Molecular Weight (Monoisotopic): 481.2451

AlogP: 2.03

#Rotatable Bonds: 7

Polar Surface Area: 114.50

Molecular Species: BASE

HBA: 11

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 11

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 8.77

CX LogP: 2.57

CX LogD: 1.19

Aromatic Rings: 5

Heavy Atoms: 36

QED Weighted: 0.36

Np Likeness Score: -2.00

References

1. Myers SH, Temps C, Houston DR, Brunton VG, Unciti-Broceta A..  (2018)  Development of Potent Inhibitors of Receptor Tyrosine Kinases by Ligand-Based Drug Design and Target-Biased Phenotypic Screening.,  61  (5): [PMID:29466002] [10.1021/acs.jmedchem.7b01605]

Source

Source(1):

• Scientific Literature