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

ID: ALA4562029

PubChem CID: 118211419

Max Phase: Preclinical

Molecular Formula: C27H25F3N6O3S

Molecular Weight: 570.60

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(Cc1cccc(OC(F)(F)F)c1)Nc1ccc(CCCCc2nnc(NC(=O)Cc3ccccn3)s2)cn1

Standard InChI:  InChI=1S/C27H25F3N6O3S/c28-27(29,30)39-21-9-5-7-19(14-21)15-23(37)33-22-12-11-18(17-32-22)6-1-2-10-25-35-36-26(40-25)34-24(38)16-20-8-3-4-13-31-20/h3-5,7-9,11-14,17H,1-2,6,10,15-16H2,(H,32,33,37)(H,34,36,38)

Standard InChI Key:  MWQHDHACYVMQLI-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4562029

   N-[5-[4-[5-[(2-pyridin-2-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]pyridin-2-yl]-2-[3-(trifluoromethoxy)phenyl]acetamide

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: 570.60

Molecular Weight (Monoisotopic): 570.1661

AlogP: 5.15

#Rotatable Bonds: 12

Polar Surface Area: 118.99

Molecular Species: NEUTRAL

HBA: 8

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 9

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 6.94

CX Basic pKa: 4.67

CX LogP: 5.84

CX LogD: 5.31

Aromatic Rings: 4

Heavy Atoms: 40

QED Weighted: 0.23

Np Likeness Score: -1.89

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]

2. Li L, Meng Y, Li Z, Dai W, Xu X, Bi X, Bian J..  (2019)  Discovery and development of small molecule modulators targeting glutamine metabolism.,  163  [PMID:30522056] [10.1016/j.ejmech.2018.11.066]

Source

Source(1):

• Scientific Literature