2-(pyridin-2-yl)-N-(5-(3-((6-(2-(3-(trifluoromethoxy)phenyl)acetamido)pyridazin-3-yl)methyl)cyclobutyl)-1,3,4-thiadiazol-2-yl)acetamide

ID: ALA4540444

PubChem CID: 118211492

Max Phase: Preclinical

Molecular Formula: C27H24F3N7O3S

Molecular Weight: 583.60

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(Cc1cccc(OC(F)(F)F)c1)Nc1ccc(CC2CC(c3nnc(NC(=O)Cc4ccccn4)s3)C2)nn1

Standard InChI:  InChI=1S/C27H24F3N7O3S/c28-27(29,30)40-21-6-3-4-16(13-21)14-23(38)32-22-8-7-20(34-35-22)12-17-10-18(11-17)25-36-37-26(41-25)33-24(39)15-19-5-1-2-9-31-19/h1-9,13,17-18H,10-12,14-15H2,(H,32,35,38)(H,33,37,39)

Standard InChI Key:  NGGJWHRHXQHWAX-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4540444

   CID 118211492

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: 583.60

Molecular Weight (Monoisotopic): 583.1613

AlogP: 4.72

#Rotatable Bonds: 10

Polar Surface Area: 131.88

Molecular Species: NEUTRAL

HBA: 9

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 10

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 6.93

CX Basic pKa: 4.33

CX LogP: 4.66

CX LogD: 4.12

Aromatic Rings: 4

Heavy Atoms: 41

QED Weighted: 0.27

Np Likeness Score: -1.53

References

1. Zimmermann SC, Duvall B, Tsukamoto T..  (2018)  Recent Progress in the Discovery of Allosteric Inhibitors of Kidney-Type Glutaminase.,  62  (1): [PMID:29969024] [10.1021/acs.jmedchem.8b00327]

Source

Source(1):

• Scientific Literature