US8901315, 428

ID: ALA3650343

PubChem CID: 57697963

Max Phase: Preclinical

Molecular Formula: C26H39N5O3S

Molecular Weight: 501.70

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1nn(C2CCOCC2)c2sc(C(=O)N[C@H]3CC[C@H](N4CCC(C(=O)N(C)C)CC4)CC3)cc12

Standard InChI:  InChI=1S/C26H39N5O3S/c1-17-22-16-23(35-26(22)31(28-17)21-10-14-34-15-11-21)24(32)27-19-4-6-20(7-5-19)30-12-8-18(9-13-30)25(33)29(2)3/h16,18-21H,4-15H2,1-3H3,(H,27,32)/t19-,20-

Standard InChI Key:  HCKLHNWTXYXUOH-MXVIHJGJSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA3650343

   N-[4-[4-(dimethylcarbamoyl)piperidin-1-yl]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: 501.70

Molecular Weight (Monoisotopic): 501.2774

AlogP: 3.60

#Rotatable Bonds: 5

Polar Surface Area: 79.70

Molecular Species: BASE

HBA: 7

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 9.61

CX LogP: 1.69

CX LogD: -0.50

Aromatic Rings: 2

Heavy Atoms: 35

QED Weighted: 0.68

Np Likeness Score: -1.77

References

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

Source

Source(1):

• BindingDB Database