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

ID: ALA4217649

PubChem CID: 145974023

Max Phase: Preclinical

Molecular Formula: C27H31N11

Molecular Weight: 509.62

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCN1CCN(c2ccc(-c3nn(Cc4cn(Cc5ccccc5)nn4)c4nc(NC)ncc34)cn2)CC1

Standard InChI:  InChI=1S/C27H31N11/c1-3-35-11-13-36(14-12-35)24-10-9-21(15-29-24)25-23-16-30-27(28-2)31-26(23)38(33-25)19-22-18-37(34-32-22)17-20-7-5-4-6-8-20/h4-10,15-16,18H,3,11-14,17,19H2,1-2H3,(H,28,30,31)

Standard InChI Key:  PAZDHXLZWBCXCX-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

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   32.6333   -7.2615    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   32.4119  -11.5169    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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 17 18  1  0
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 13 16  1  0
  7 22  1  0
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 24 25  2  0
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  2 28  1  0
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 26 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  2  0
 36 31  1  0
 19 37  1  0
 37 38  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4217649

   ---

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: 509.62

Molecular Weight (Monoisotopic): 509.2764

AlogP: 2.76

#Rotatable Bonds: 8

Polar Surface Area: 105.71

Molecular Species: NEUTRAL

HBA: 11

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 11

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: 7.71

CX LogP: 3.31

CX LogD: 2.83

Aromatic Rings: 5

Heavy Atoms: 38

QED Weighted: 0.34

Np Likeness Score: -2.16

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