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

ID: ALA4435909

PubChem CID: 155511627

Max Phase: Preclinical

Molecular Formula: C27H28FN5O4S

Molecular Weight: 537.62

Molecule Type: Unknown

Names and Identifiers

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

Standard InChI:  InChI=1S/C27H28FN5O4S/c1-2-36-27(35)30-12-5-6-13-37-22-8-4-3-7-18(22)24-25-19(11-14-38-25)26(33-32-24)31-21-10-9-17(15-20(21)28)16-23(29)34/h3-4,7-11,14-15H,2,5-6,12-13,16H2,1H3,(H2,29,34)(H,30,35)(H,31,33)

Standard InChI Key:  UTOLBIKRYSTIJH-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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 34 36  2  0
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 37 38  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4435909

   ---

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: 537.62

Molecular Weight (Monoisotopic): 537.1846

AlogP: 5.17

#Rotatable Bonds: 12

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: 4.11

CX LogD: 4.11

Aromatic Rings: 4

Heavy Atoms: 38

QED Weighted: 0.21

Np Likeness Score: -1.53

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