5-cyclopropyl-3,4-dimethyl-N-(oxetan-3-yl)thieno[2,3-c]pyridazine-6-carboxamide

ID: ALA4556846

PubChem CID: 117917122

Max Phase: Preclinical

Molecular Formula: C15H17N3O2S

Molecular Weight: 303.39

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1nnc2sc(C(=O)NC3COC3)c(C3CC3)c2c1C

Standard InChI:  InChI=1S/C15H17N3O2S/c1-7-8(2)17-18-15-11(7)12(9-3-4-9)13(21-15)14(19)16-10-5-20-6-10/h9-10H,3-6H2,1-2H3,(H,16,19)

Standard InChI Key:  XDDPQHLJURQVCH-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 21 24  0  0  0  0  0  0  0  0999 V2000
   39.1206  -16.9918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.1194  -17.8113    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   39.8275  -18.2203    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   39.8257  -16.5829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.8233  -15.7657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.5343  -16.9882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.5346  -17.8113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.3175  -18.0655    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   41.8013  -17.3994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.3171  -16.7336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.6184  -17.3991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.0273  -18.1066    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   43.0268  -16.6912    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   43.8445  -18.1064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.4128  -16.5833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.5694  -15.9563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.1728  -15.4120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.3956  -15.1597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   44.4216  -18.6846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   44.9992  -18.1065    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   44.4212  -17.5289    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  9  1  0
  9 10  2  0
 10  6  1  0
  9 11  1  0
 11 12  1  0
 11 13  2  0
 12 14  1  0
  1 15  1  0
 10 16  1  0
 17 16  1  0
 18 17  1  0
 16 18  1  0
 14 19  1  0
 19 20  1  0
 20 21  1  0
 21 14  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4556846

   5-cyclopropyl-3,4-dimethyl-N-(oxetan-3-yl)thieno[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: 303.39

Molecular Weight (Monoisotopic): 303.1041

AlogP: 2.31

#Rotatable Bonds: 3

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: 1.49

CX LogD: 1.49

Aromatic Rings: 2

Heavy Atoms: 21

QED Weighted: 0.94

Np Likeness Score: -1.09

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