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

ID: ALA4537860

PubChem CID: 118212142

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(N2CCC(c3nnc(NC(=O)Cc4ccccn4)s3)CC2)cn1

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

Standard InChI Key:  VTQHLDLAPYBBRS-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4537860

   N-[5-[4-[5-[(2-pyridin-2-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]piperidin-1-yl]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: 597.62

Molecular Weight (Monoisotopic): 597.1770

AlogP: 4.97

#Rotatable Bonds: 9

Polar Surface Area: 122.23

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: 4.61

CX LogP: 5.05

CX LogD: 4.52

Aromatic Rings: 4

Heavy Atoms: 42

QED Weighted: 0.28

Np Likeness Score: -2.08

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