5-cyclopropyl-N-(3-fluoro-4-methoxybenzyl)-3,4-dimethylthieno[2,3-c]pyridazine-6-carboxamide

ID: ALA4466551

PubChem CID: 117917123

Max Phase: Preclinical

Molecular Formula: C20H20FN3O2S

Molecular Weight: 385.46

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1ccc(CNC(=O)c2sc3nnc(C)c(C)c3c2C2CC2)cc1F

Standard InChI:  InChI=1S/C20H20FN3O2S/c1-10-11(2)23-24-20-16(10)17(13-5-6-13)18(27-20)19(25)22-9-12-4-7-15(26-3)14(21)8-12/h4,7-8,13H,5-6,9H2,1-3H3,(H,22,25)

Standard InChI Key:  ZPQANVMRLBDXAZ-UHFFFAOYSA-N

Molfile:  

 
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   30.6185  -16.8968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.6173  -17.7164    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   31.3254  -18.1253    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   31.3236  -16.4880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.3212  -15.6708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.0322  -16.8932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.0325  -17.7164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.8154  -17.9706    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   33.2992  -17.3044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.8150  -16.6387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.1164  -17.3042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.5252  -18.0117    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   34.5247  -16.5963    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   35.3424  -18.0114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.7512  -18.7190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.3400  -19.4241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.7481  -20.1312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.5662  -20.1313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.9744  -19.4185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.5639  -18.7143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.9107  -16.4884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.7930  -20.8343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.7915  -19.4153    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   33.0673  -15.8614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.6707  -15.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.8935  -15.0648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 20 21  2  0
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  2 22  1  0
  1 23  1  0
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 27 26  1  0
 25 27  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4466551

   5-cyclopropyl-N-[(3-fluoro-4-methoxyphenyl)methyl]-3,4-dimethylthieno[2,3-c]pyridazine-6-carboxamide

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: 385.46

Molecular Weight (Monoisotopic): 385.1260

AlogP: 4.26

#Rotatable Bonds: 5

Polar Surface Area: 64.11

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 1.47

CX LogP: 3.36

CX LogD: 3.36

Aromatic Rings: 3

Heavy Atoms: 27

QED Weighted: 0.71

Np Likeness Score: -1.56

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