US8901315, 380

ID: ALA3650326

PubChem CID: 57698197

Max Phase: Preclinical

Molecular Formula: C24H30N6O2S

Molecular Weight: 466.61

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1nn(C2CCCCC2)c2sc(C(=O)Nc3ccc(C(=O)N4CCN(C)CC4)nc3)cc12

Standard InChI:  InChI=1S/C24H30N6O2S/c1-16-19-14-21(33-24(19)30(27-16)18-6-4-3-5-7-18)22(31)26-17-8-9-20(25-15-17)23(32)29-12-10-28(2)11-13-29/h8-9,14-15,18H,3-7,10-13H2,1-2H3,(H,26,31)

Standard InChI Key:  CURDUNQAXIVPBS-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

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    9.0183   -7.9893    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4129   -9.3617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9216   -9.5236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0357   -8.3131    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5433   -8.4720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0571   -9.5691    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6587   -7.2596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2432    3.6715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9623    2.7008    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -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 C   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
    3.3872   -4.6758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2689   -5.8893    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
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  6  7  1  0
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  8  9  2  0
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 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 24  1  0
 23 30  1  0
 30 19  2  0
 30 31  1  0
 31 17  1  0
 13 32  1  0
 32 33  2  0
 33 10  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA3650326

   1-cyclohexyl-3-methyl-N-[6-(4-methylpiperazine-1-carbonyl)pyridin-3-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: 466.61

Molecular Weight (Monoisotopic): 466.2151

AlogP: 3.95

#Rotatable Bonds: 4

Polar Surface Area: 83.36

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.76

CX Basic pKa: 6.69

CX LogP: 3.02

CX LogD: 2.95

Aromatic Rings: 3

Heavy Atoms: 33

QED Weighted: 0.63

Np Likeness Score: -2.10

References

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

Source

Source(1):

• BindingDB Database