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

ID: ALA4538736

PubChem CID: 155549004

Max Phase: Preclinical

Molecular Formula: C28H26F3N7O3S

Molecular Weight: 597.62

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(Cc1cccc(OC(F)(F)F)c1)Nc1ccc(C[C@@H]2CC[C@H](c3nnc(NC(=O)Cc4ccccn4)s3)C2)nn1

Standard InChI:  InChI=1S/C28H26F3N7O3S/c29-28(30,31)41-22-6-3-4-17(14-22)15-24(39)33-23-10-9-21(35-36-23)13-18-7-8-19(12-18)26-37-38-27(42-26)34-25(40)16-20-5-1-2-11-32-20/h1-6,9-11,14,18-19H,7-8,12-13,15-16H2,(H,33,36,39)(H,34,38,40)/t18-,19+/m1/s1

Standard InChI Key:  RKXFRFVCUKPFPF-MOPGFXCFSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4538736

   ---

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: 597.62

Molecular Weight (Monoisotopic): 597.1770

AlogP: 5.11

#Rotatable Bonds: 10

Polar Surface Area: 131.88

Molecular Species: NEUTRAL

HBA: 9

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 10

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 6.93

CX Basic pKa: 4.33

CX LogP: 5.10

CX LogD: 4.57

Aromatic Rings: 4

Heavy Atoms: 42

QED Weighted: 0.26

Np Likeness Score: -1.51

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