2-(3-fluoro-4-(7-(2-methoxyphenyl)thieno[2,3-d]pyridazin-4-ylamino)phenyl)acetamide

ID: ALA4439282

PubChem CID: 142487605

Max Phase: Preclinical

Molecular Formula: C21H17FN4O2S

Molecular Weight: 408.46

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1ccccc1-c1nnc(Nc2ccc(CC(N)=O)cc2F)c2ccsc12

Standard InChI:  InChI=1S/C21H17FN4O2S/c1-28-17-5-3-2-4-13(17)19-20-14(8-9-29-20)21(26-25-19)24-16-7-6-12(10-15(16)22)11-18(23)27/h2-10H,11H2,1H3,(H2,23,27)(H,24,26)

Standard InChI Key:  RDKPGLOACLYXJM-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 29 32  0  0  0  0  0  0  0  0999 V2000
   24.8459  -19.2494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0226  -16.8005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7323  -16.3911    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.7295  -15.5684    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.0208  -15.1631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3146  -16.3915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3158  -15.5750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5396  -15.3215    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   20.0586  -15.9814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5376  -16.6426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0157  -14.3512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7231  -13.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7197  -13.1235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0096  -12.7174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3014  -13.1336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3083  -13.9487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0224  -17.6177    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.7300  -18.0265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7257  -18.8419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4325  -19.2506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1413  -18.8421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1388  -18.0207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4315  -17.6157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5567  -18.8405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.2648  -19.2484    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.5558  -18.0234    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.0168  -19.2483    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   23.4323  -14.3460    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.1385  -13.9349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  6  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  7  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10  6  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 11  1  0
  5 11  1  0
  2 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 18  1  0
 21  1  1  0
  1 24  1  0
 24 25  1  0
 24 26  2  0
 19 27  1  0
 12 28  1  0
 28 29  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4439282

   ---

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: 408.46

Molecular Weight (Monoisotopic): 408.1056

AlogP: 4.28

#Rotatable Bonds: 6

Polar Surface Area: 90.13

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 12.93

CX Basic pKa: 0.83

CX LogP: 3.54

CX LogD: 3.54

Aromatic Rings: 4

Heavy Atoms: 29

QED Weighted: 0.50

Np Likeness Score: -1.64

References

1. Tsuji T, Yamaguchi M, Kuroyanagi J, Furuzono S, Konishi M, Terayama K, Tanaka J, Saito M, Kobayashi Y..  (2019)  Discovery of novel pyridazine derivatives as glucose transporter type 4 (GLUT4) translocation activators.,  29  (14): [PMID:31101471] [10.1016/j.bmcl.2019.05.013]

Source

Source(1):

• Scientific Literature