(S)-N'1-[2-(5-Methyl-1H-pyrazol-4-yl)-thieno[3,2-d]pyrimidin-4-yl]-3-phenyl-propane-1,2-diamine

ID: ALA3730583

PubChem CID: 89596296

Max Phase: Preclinical

Molecular Formula: C19H20N6S

Molecular Weight: 364.48

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1[nH]ncc1-c1nc(NC[C@@H](N)Cc2ccccc2)c2sccc2n1

Standard InChI:  InChI=1S/C19H20N6S/c1-12-15(11-22-25-12)18-23-16-7-8-26-17(16)19(24-18)21-10-14(20)9-13-5-3-2-4-6-13/h2-8,11,14H,9-10,20H2,1H3,(H,22,25)(H,21,23,24)/t14-/m0/s1

Standard InChI Key:  MCZSYSLIGBKUDS-AWEZNQCLSA-N

Molfile:  

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   -3.6168    1.4950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.2262    3.2840    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9732    1.9832    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.5842   -6.0270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5785   -7.5278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8731   -8.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8643   -9.7854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5609  -10.5278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2663   -9.7702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2750   -8.2702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 20 21  1  0
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 26 21  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA3730583

   (2S)-1-N-[2-(5-methyl-1H-pyrazol-4-yl)thieno[3,2-d]pyrimidin-4-yl]-3-phenylpropane-1,2-diamine

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: 364.48

Molecular Weight (Monoisotopic): 364.1470

AlogP: 3.37

#Rotatable Bonds: 6

Polar Surface Area: 92.51

Molecular Species: BASE

HBA: 6

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 4

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 9.01

CX Basic pKa: 9.73

CX LogP: 2.65

CX LogD: 1.40

Aromatic Rings: 4

Heavy Atoms: 26

QED Weighted: 0.49

Np Likeness Score: -1.61

References

1.  (2013)  Thienopyrimidine inhibitors of atypical protein kinase C, 

Source

Source(1):

• Patent Bioactivity Data