US8901315, 360

ID: ALA3969790

PubChem CID: 57698016

Max Phase: Preclinical

Molecular Formula: C25H37N5O3S

Molecular Weight: 487.67

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(=O)N1CCN(CC2CCC(NC(=O)c3cc4c(C)nn(C5CCOCC5)c4s3)CC2)CC1

Standard InChI:  InChI=1S/C25H37N5O3S/c1-17-22-15-23(34-25(22)30(27-17)21-7-13-33-14-8-21)24(32)26-20-5-3-19(4-6-20)16-28-9-11-29(12-10-28)18(2)31/h15,19-21H,3-14,16H2,1-2H3,(H,26,32)

Standard InChI Key:  STBGSMKSTHGKRX-UHFFFAOYSA-N

Molfile:  

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   -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
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 31 32  1  0
 32 18  1  0
  7 33  1  0
 33 34  1  0
 34  4  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA3969790

   N-[4-[(4-acetylpiperazin-1-yl)methyl]cyclohexyl]-3-methyl-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: 487.67

Molecular Weight (Monoisotopic): 487.2617

AlogP: 3.21

#Rotatable Bonds: 5

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: 8.19

CX LogP: 1.37

CX LogD: 0.51

Aromatic Rings: 2

Heavy Atoms: 34

QED Weighted: 0.70

Np Likeness Score: -1.84

References

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

Source

Source(1):

• BindingDB Database