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

ID: ALA4559841

PubChem CID: 89445258

Max Phase: Preclinical

Molecular Formula: C14H16N4S

Molecular Weight: 272.38

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1cc(C)c2c(n1)sc1c(NCC3CC3)n[nH]c12

Standard InChI:  InChI=1S/C14H16N4S/c1-7-5-8(2)16-14-10(7)11-12(19-14)13(18-17-11)15-6-9-3-4-9/h5,9H,3-4,6H2,1-2H3,(H2,15,17,18)

Standard InChI Key:  JOIKEKVWSRWZOP-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 19 22  0  0  0  0  0  0  0  0999 V2000
   34.1431  -23.7811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.1420  -24.6006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.8500  -25.0096    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   34.8483  -23.3722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.8458  -22.5550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.5569  -23.7775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.5571  -24.6006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.3401  -24.8548    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   33.4340  -25.0086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.3397  -23.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.8288  -24.1897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.6141  -23.9306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.6104  -23.1036    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   36.8228  -22.8517    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   38.2774  -24.4079    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   39.0225  -24.0722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.7355  -24.4713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.1529  -25.1704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.5521  -24.4573    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
 18 17  1  0
 19 18  1  0
 17 19  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4559841

   N-(cyclopropylmethyl)-10,12-dimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine

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: 272.38

Molecular Weight (Monoisotopic): 272.1096

AlogP: 3.61

#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: 2.92

CX LogD: 2.92

Aromatic Rings: 3

Heavy Atoms: 19

QED Weighted: 0.77

Np Likeness Score: -1.65

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