N,N'-(5,5'-(cycloheptane-1,3-diyl)bis(1,3,4-thiadiazole-5,2-diyl))bis(2-(pyridin-2-yl)acetamide)

ID: ALA4535848

PubChem CID: 90163298

Max Phase: Preclinical

Molecular Formula: C25H26N8O2S2

Molecular Weight: 534.67

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(Cc1ccccn1)Nc1nnc(C2CCCCC(c3nnc(NC(=O)Cc4ccccn4)s3)C2)s1

Standard InChI:  InChI=1S/C25H26N8O2S2/c34-20(14-18-9-3-5-11-26-18)28-24-32-30-22(36-24)16-7-1-2-8-17(13-16)23-31-33-25(37-23)29-21(35)15-19-10-4-6-12-27-19/h3-6,9-12,16-17H,1-2,7-8,13-15H2,(H,28,32,34)(H,29,33,35)

Standard InChI Key:  LOYIFDAIZDWGCQ-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4535848

   2-pyridin-2-yl-N-[5-[3-[5-[(2-pyridin-2-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]cycloheptyl]-1,3,4-thiadiazol-2-yl]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: 534.67

Molecular Weight (Monoisotopic): 534.1620

AlogP: 4.37

#Rotatable Bonds: 8

Polar Surface Area: 135.54

Molecular Species: NEUTRAL

HBA: 10

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 10

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 6.63

CX Basic pKa: 4.63

CX LogP: 3.60

CX LogD: 2.52

Aromatic Rings: 4

Heavy Atoms: 37

QED Weighted: 0.32

Np Likeness Score: -1.22

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