US8901315, 412

ID: ALA3650334

PubChem CID: 57697909

Max Phase: Preclinical

Molecular Formula: C23H29N5O2S

Molecular Weight: 439.59

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1nn(C2CCCCC2)c2sc(C(=O)Nc3ccc(CN4CCOCC4)nc3)cc12

Standard InChI:  InChI=1S/C23H29N5O2S/c1-16-20-13-21(31-23(20)28(26-16)19-5-3-2-4-6-19)22(29)25-17-7-8-18(24-14-17)15-27-9-11-30-12-10-27/h7-8,13-14,19H,2-6,9-12,15H2,1H3,(H,25,29)

Standard InChI Key:  PGZSZAAGJBKTEH-UHFFFAOYSA-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
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  -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
   -8.8767   -2.8928    0.0000 N   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
  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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 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
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 24 25  1  0
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 28 29  1  0
 29 24  1  0
 22 30  1  0
 30 31  2  0
 31 19  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA3650334

   1-cyclohexyl-3-methyl-N-[6-(morpholin-4-ylmethyl)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: 439.59

Molecular Weight (Monoisotopic): 439.2042

AlogP: 4.39

#Rotatable Bonds: 5

Polar Surface Area: 72.28

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.94

CX Basic pKa: 5.87

CX LogP: 3.30

CX LogD: 3.28

Aromatic Rings: 3

Heavy Atoms: 31

QED Weighted: 0.64

Np Likeness Score: -2.28

References

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

Source

Source(1):

• BindingDB Database