Cyclopentylmethyl-(6,8-dimethyl-1H-pyrazolo[3',4':4,5]thieno[2,3-b]pyridin-3-yl)-amine

ID: ALA4531650

PubChem CID: 155546304

Max Phase: Preclinical

Molecular Formula: C16H20N4S

Molecular Weight: 300.43

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1cc(C)c2c(n1)sc1c(NCC3CCCC3)n[nH]c12

Standard InChI:  InChI=1S/C16H20N4S/c1-9-7-10(2)18-16-12(9)13-14(21-16)15(20-19-13)17-8-11-5-3-4-6-11/h7,11H,3-6,8H2,1-2H3,(H2,17,19,20)

Standard InChI Key:  RPNARNKPNHRBEE-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 21 24  0  0  0  0  0  0  0  0999 V2000
    4.5798  -28.9318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5787  -29.7514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2867  -30.1603    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2849  -28.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2825  -27.7058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9935  -28.9282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9938  -29.7514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7768  -30.0056    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.8706  -30.1594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7764  -28.6737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2655  -29.3405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0508  -29.0814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0471  -28.2544    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2594  -28.0025    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7141  -29.5587    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4591  -29.2230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1722  -29.6221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2691  -30.4305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0707  -30.5897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4698  -29.8766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9149  -29.2768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  7  2  0
  6  4  2  0
  4  1  1  0
  4  5  1  0
  6  7  1  0
  7  8  1  0
  8 11  1  0
 10  6  1  0
  2  9  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 10  1  0
 12 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 17  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4531650

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 300.43

Molecular Weight (Monoisotopic): 300.1409

AlogP: 4.39

#Rotatable Bonds: 3

Polar Surface Area: 53.60

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.55

CX Basic pKa: 2.85

CX LogP: 3.81

CX LogD: 3.81

Aromatic Rings: 3

Heavy Atoms: 21

QED Weighted: 0.75

Np Likeness Score: -1.49

References

1. Poslusney MS, Salovich JM, Wood MR, Melancon BJ, Bollinger KA, Luscombe VB, Rodriguez AL, Engers DW, Bridges TM, Niswender CM, Conn PJ, Lindsley CW..  (2019)  Novel M₄ positive allosteric modulators derived from questioning the role and impact of a presumed intramolecular hydrogen-bonding motif in β-amino carboxamide-harboring ligands.,  29  (3): [PMID:30580918] [10.1016/j.bmcl.2018.12.039]

Source

Source(1):

• Scientific Literature