tert-butyl 4-(2-(4-(4-(2-amino-2-oxoethyl)-2-fluorophenylamino)thieno[2,3-d]pyridazin-7-yl)phenoxy)butylcarbamate

ID: ALA4529010

PubChem CID: 142487594

Max Phase: Preclinical

Molecular Formula: C29H32FN5O4S

Molecular Weight: 565.67

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(C)(C)OC(=O)NCCCCOc1ccccc1-c1nnc(Nc2ccc(CC(N)=O)cc2F)c2ccsc12

Standard InChI:  InChI=1S/C29H32FN5O4S/c1-29(2,3)39-28(37)32-13-6-7-14-38-23-9-5-4-8-19(23)25-26-20(12-15-40-26)27(35-34-25)33-22-11-10-18(16-21(22)30)17-24(31)36/h4-5,8-12,15-16H,6-7,13-14,17H2,1-3H3,(H2,31,36)(H,32,37)(H,33,35)

Standard InChI Key:  XKWUPHIFUIXABJ-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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   32.2427  -24.9826    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   30.8291  -24.9892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.0529  -24.7357    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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   35.7781  -28.6626    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   31.5300  -28.6626    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   32.9455  -23.7602    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   36.4826  -23.3390    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   37.1918  -23.7451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.8980  -23.3339    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   37.1947  -24.5622    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1 24  1  0
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 12 28  1  0
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 30 31  1  0
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 34 35  1  0
 34 36  2  0
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 37 38  1  0
 37 39  1  0
 37 40  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4529010

   ---

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: 565.67

Molecular Weight (Monoisotopic): 565.2159

AlogP: 5.95

#Rotatable Bonds: 11

Polar Surface Area: 128.46

Molecular Species: NEUTRAL

HBA: 8

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 9

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 12.93

CX Basic pKa: 0.83

CX LogP: 4.81

CX LogD: 4.81

Aromatic Rings: 4

Heavy Atoms: 40

QED Weighted: 0.19

Np Likeness Score: -1.48

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