US8901315, 383

ID: ALA3650329

PubChem CID: 57697931

Max Phase: Preclinical

Molecular Formula: C25H32N6O2S

Molecular Weight: 480.64

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1nn(C2CCCCC2)c2sc(C(=O)Nc3ccc(C(=O)N4CCCN(C)CC4)nc3)cc12

Standard InChI:  InChI=1S/C25H32N6O2S/c1-17-20-15-22(34-25(20)31(28-17)19-7-4-3-5-8-19)23(32)27-18-9-10-21(26-16-18)24(33)30-12-6-11-29(2)13-14-30/h9-10,15-16,19H,3-8,11-14H2,1-2H3,(H,27,32)

Standard InChI Key:  FVHBSGBINYXLKC-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

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    9.3999   -8.7023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3350   -9.7586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8451   -9.5846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.0571   -9.5691    0.0000 O   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
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   -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
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   -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
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
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 21 23  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 30  1  0
 30 25  1  0
 24 31  1  0
 31 20  2  0
 31 32  1  0
 32 18  1  0
 14 33  1  0
 33 34  2  0
 34 11  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA3650329

   1-cyclohexyl-3-methyl-N-[6-(4-methyl-1,4-diazepane-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: 480.64

Molecular Weight (Monoisotopic): 480.2307

AlogP: 4.34

#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: 7.71

CX LogP: 3.08

CX LogD: 2.60

Aromatic Rings: 3

Heavy Atoms: 34

QED Weighted: 0.60

Np Likeness Score: -2.12

References

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

Source

Source(1):

• BindingDB Database