US8901315, 236

ID: ALA3945235

PubChem CID: 57698308

Max Phase: Preclinical

Molecular Formula: C24H34N4O3S

Molecular Weight: 458.63

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1nn(C2CCCCC2)c2sc(C(=O)NC3CCC(C(=O)N4CCOCC4)CC3)cc12

Standard InChI:  InChI=1S/C24H34N4O3S/c1-16-20-15-21(32-24(20)28(26-16)19-5-3-2-4-6-19)22(29)25-18-9-7-17(8-10-18)23(30)27-11-13-31-14-12-27/h15,17-19H,2-14H2,1H3,(H,25,29)

Standard InChI Key:  REAHLLQWVTXAAZ-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 32 36  0  0  0  0  0  0  0  0999 V2000
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    0.7500   -1.0323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2135    0.3943    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2760    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2353    3.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4683    4.9191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.5990   -1.4976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4922   -0.6962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9089   -2.9661    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.6472   -4.9001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0738   -5.3637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -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
  -10.6168   -4.8209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8683   -5.9943    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7308   -3.8152    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1590   -4.2737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2703   -3.2663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9534   -1.8001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5253   -1.3414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4140   -2.3489    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
 10  5  1  0
  4 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15  2  1  0
 15 11  2  0
 13 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 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  0
 25 26  2  0
 25 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 27  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA3945235

   1-cyclohexyl-3-methyl-N-[4-(morpholine-4-carbonyl)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: 458.63

Molecular Weight (Monoisotopic): 458.2352

AlogP: 4.06

#Rotatable Bonds: 4

Polar Surface Area: 76.46

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 1.70

CX LogP: 3.14

CX LogD: 3.14

Aromatic Rings: 2

Heavy Atoms: 32

QED Weighted: 0.75

Np Likeness Score: -1.94

References

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

Source

Source(1):

• BindingDB Database