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

ID: ALA4452486

PubChem CID: 142487565

Max Phase: Preclinical

Molecular Formula: C29H32FN5O5S

Molecular Weight: 581.67

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(C)(C)OC(=O)NCCOCCOc1ccccc1-c1nnc(Nc2ccc(CC(N)=O)cc2F)c2ccsc12

Standard InChI:  InChI=1S/C29H32FN5O5S/c1-29(2,3)40-28(37)32-11-12-38-13-14-39-23-7-5-4-6-19(23)25-26-20(10-15-41-26)27(35-34-25)33-22-9-8-18(16-21(22)30)17-24(31)36/h4-10,15-16H,11-14,17H2,1-3H3,(H2,31,36)(H,32,37)(H,33,35)

Standard InChI Key:  NFCHONNVHGPRMI-UHFFFAOYSA-N

Molfile:  

 
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 38 41  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4452486

   ---

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: 581.67

Molecular Weight (Monoisotopic): 581.2108

AlogP: 5.19

#Rotatable Bonds: 12

Polar Surface Area: 137.69

Molecular Species: NEUTRAL

HBA: 9

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 10

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 12.92

CX Basic pKa: 0.83

CX LogP: 4.18

CX LogD: 4.18

Aromatic Rings: 4

Heavy Atoms: 41

QED Weighted: 0.19

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