{2-[2-((S)-1-Phenyl-propylamino)-pyridin-4-yl]-thieno[3,2-d]pyrimidin-4-yl}-(R)-pyrrolidin-3-yl-amine

ID: ALA3728040

PubChem CID: 89596471

Max Phase: Preclinical

Molecular Formula: C24H26N6S

Molecular Weight: 430.58

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC[C@H](Nc1cc(-c2nc(N[C@@H]3CCNC3)c3sccc3n2)ccn1)c1ccccc1

Standard InChI:  InChI=1S/C24H26N6S/c1-2-19(16-6-4-3-5-7-16)28-21-14-17(8-12-26-21)23-29-20-10-13-31-22(20)24(30-23)27-18-9-11-25-15-18/h3-8,10,12-14,18-19,25H,2,9,11,15H2,1H3,(H,26,28)(H,27,29,30)/t18-,19+/m1/s1

Standard InChI Key:  KBFQPRXCRFSETO-MOPGFXCFSA-N

Molfile:  

     RDKit          2D

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   -0.9971    3.0138    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.3155   -0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7138    1.2033    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.6222   -5.9944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6225   -7.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3252   -8.2482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3285   -9.7482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6292  -10.4953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9266   -9.7424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9232   -8.2424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3206   -5.2473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2825   -5.8493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0
  6 14  2  0
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  9 15  2  0
 14  3  1  0
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  7 17  1  0
  7  6  1  0
 13 18  1  0
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 20 21  1  0
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 27 28  1  0
 28 29  2  0
 29 24  1  0
 23 30  1  1
 30 31  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA3728040

   2-[2-[[(1S)-1-phenylpropyl]amino]pyridin-4-yl]-N-[(3R)-pyrrolidin-3-yl]thieno[3,2-d]pyrimidin-4-amine

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: 430.58

Molecular Weight (Monoisotopic): 430.1940

AlogP: 5.09

#Rotatable Bonds: 7

Polar Surface Area: 74.76

Molecular Species: BASE

HBA: 7

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 10.31

CX LogP: 4.96

CX LogD: 2.18

Aromatic Rings: 4

Heavy Atoms: 31

QED Weighted: 0.38

Np Likeness Score: -1.47

References

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

Source

Source(1):

• Patent Bioactivity Data