US8901315, 417

ID: ALA3650339

PubChem CID: 57698116

Max Phase: Preclinical

Molecular Formula: C22H31N5O3S

Molecular Weight: 445.59

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1nn(C2CCOCC2)c2sc(C(=O)N[C@H]3CC[C@H](N4CCNC(=O)C4)CC3)cc12

Standard InChI:  InChI=1S/C22H31N5O3S/c1-14-18-12-19(31-22(18)27(25-14)17-6-10-30-11-7-17)21(29)24-15-2-4-16(5-3-15)26-9-8-23-20(28)13-26/h12,15-17H,2-11,13H2,1H3,(H,23,28)(H,24,29)/t15-,16-

Standard InChI Key:  IBESFDAQKAOXNU-WKILWMFISA-N

Molfile:  

     RDKit          2D

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    0.7500   -1.0323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1224    5.1146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2294    5.7647    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.1885   -4.3600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8767   -2.8928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4502   -2.4292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6158   -4.8239    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7323   -3.8220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1581   -4.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4676   -5.7556    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3512   -6.7575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5988   -7.9317    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9254   -6.2916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
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  4 11  1  0
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 13 16  1  0
 16 17  2  0
 16 18  1  0
 19 18  1  6
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 19  1  0
 22 25  1  1
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 29 31  1  0
 31 25  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA3650339

   3-methyl-1-(oxan-4-yl)-N-[4-(3-oxopiperazin-1-yl)cyclohexyl]thieno[2,3-c]pyrazole-5-carboxamide

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: 445.59

Molecular Weight (Monoisotopic): 445.2148

AlogP: 2.23

#Rotatable Bonds: 4

Polar Surface Area: 88.49

Molecular Species: NEUTRAL

HBA: 7

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.79

CX Basic pKa: 7.20

CX LogP: 0.70

CX LogD: 0.49

Aromatic Rings: 2

Heavy Atoms: 31

QED Weighted: 0.75

Np Likeness Score: -1.63

References

1.  (2014)  Thienopyrazole derivative having PDE7 inhibitory activity, 

Source

Source(1):

• BindingDB Database