US8901315, 419

ID: ALA3650340

PubChem CID: 57697915

Max Phase: Preclinical

Molecular Formula: C23H33N5O3S

Molecular Weight: 459.62

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1nn(C2CCOCC2)c2sc(C(=O)N[C@H]3CC[C@H](N4CCN(C)C(=O)C4)CC3)cc12

Standard InChI:  InChI=1S/C23H33N5O3S/c1-15-19-13-20(32-23(19)28(25-15)18-7-11-31-12-8-18)22(30)24-16-3-5-17(6-4-16)27-10-9-26(2)21(29)14-27/h13,16-18H,3-12,14H2,1-2H3,(H,24,30)/t16-,17-

Standard InChI Key:  QPDHQKDNBNYAIX-QAQDUYKDSA-N

Molfile:  

     RDKit          2D

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    6.3079  -10.8982    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8164  -11.0573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0324   -8.3148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9159   -9.5269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1092   -9.3997    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.4623    2.7009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2432    3.6715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.4258    1.2743    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8530    0.8102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0359    1.7245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4234    1.1545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6235   -0.3321    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4362   -1.2487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0487   -0.6787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2135    0.3943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.0323    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
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  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  2  1  0
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  9  5  1  1
  9 10  1  0
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 14  9  1  0
 12 15  1  6
 15 16  1  0
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 21 23  2  0
 23 24  1  0
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 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 25  1  0
 24 31  1  0
 31 20  2  0
 31 32  1  0
 32 18  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA3650340

   3-methyl-N-[4-(4-methyl-3-oxopiperazin-1-yl)cyclohexyl]-1-(oxan-4-yl)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: 459.62

Molecular Weight (Monoisotopic): 459.2304

AlogP: 2.57

#Rotatable Bonds: 4

Polar Surface Area: 79.70

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 7.33

CX LogP: 0.92

CX LogD: 0.65

Aromatic Rings: 2

Heavy Atoms: 32

QED Weighted: 0.76

Np Likeness Score: -1.56

References

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

Source

Source(1):

• BindingDB Database