2-(4-(7-(2-(2-(2-(3-tert-butylureido)ethoxy)ethoxy)phenyl)thieno[2,3-d]pyridazin-4-ylamino)-3-fluorophenyl)acetamide

ID: ALA4539293

PubChem CID: 155549911

Max Phase: Preclinical

Molecular Formula: C29H33FN6O4S

Molecular Weight: 580.69

Molecule Type: Unknown

Names and Identifiers

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

Standard InChI:  InChI=1S/C29H33FN6O4S/c1-29(2,3)34-28(38)32-11-12-39-13-14-40-23-7-5-4-6-19(23)25-26-20(10-15-41-26)27(36-35-25)33-22-9-8-18(16-21(22)30)17-24(31)37/h4-10,15-16H,11-14,17H2,1-3H3,(H2,31,37)(H,33,36)(H2,32,34,38)

Standard InChI Key:  BLVLCHZGMIMJLQ-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4539293

   ---

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: 580.69

Molecular Weight (Monoisotopic): 580.2268

AlogP: 4.76

#Rotatable Bonds: 12

Polar Surface Area: 140.49

Molecular Species: NEUTRAL

HBA: 8

HBD: 4

#RO5 Violations: 1

HBA (Lipinski): 10

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 12.93

CX Basic pKa: 1.81

CX LogP: 3.45

CX LogD: 3.45

Aromatic Rings: 4

Heavy Atoms: 41

QED Weighted: 0.18

Np Likeness Score: -1.78

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