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

ID: ALA4577734

PubChem CID: 118211998

Max Phase: Preclinical

Molecular Formula: C27H25F3N8O3S

Molecular Weight: 598.61

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(Cc1ccccn1)Nc1ccc(N2CCC(c3nnc(NC(=O)Cc4cccc(OC(F)(F)F)c4)s3)CC2)nn1

Standard InChI:  InChI=1S/C27H25F3N8O3S/c28-27(29,30)41-20-6-3-4-17(14-20)15-23(39)33-26-37-36-25(42-26)18-9-12-38(13-10-18)22-8-7-21(34-35-22)32-24(40)16-19-5-1-2-11-31-19/h1-8,11,14,18H,9-10,12-13,15-16H2,(H,32,34,40)(H,33,37,39)

Standard InChI Key:  KSCWBEZNZAWHDM-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4577734

   N-[5-[1-[6-[(2-pyridin-2-ylacetyl)amino]pyridazin-3-yl]piperidin-4-yl]-1,3,4-thiadiazol-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: 598.61

Molecular Weight (Monoisotopic): 598.1722

AlogP: 4.37

#Rotatable Bonds: 9

Polar Surface Area: 135.12

Molecular Species: NEUTRAL

HBA: 10

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 11

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 6.95

CX Basic pKa: 4.34

CX LogP: 4.67

CX LogD: 4.14

Aromatic Rings: 4

Heavy Atoms: 42

QED Weighted: 0.29

Np Likeness Score: -2.19

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