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

ID: ALA4555100

PubChem CID: 90163199

Max Phase: Preclinical

Molecular Formula: C24H24N8O2S2

Molecular Weight: 520.64

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(Cc1ccccn1)Nc1nnc([C@H]2CCC[C@H](c3nnc(NC(=O)Cc4ccccn4)s3)C2)s1

Standard InChI:  InChI=1S/C24H24N8O2S2/c33-19(13-17-8-1-3-10-25-17)27-23-31-29-21(35-23)15-6-5-7-16(12-15)22-30-32-24(36-22)28-20(34)14-18-9-2-4-11-26-18/h1-4,8-11,15-16H,5-7,12-14H2,(H,27,31,33)(H,28,32,34)/t15-,16-/m0/s1

Standard InChI Key:  CUPLLOUFPFXVHV-HOTGVXAUSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4555100

   2-pyridin-2-yl-N-[5-[(1S,3S)-3-[5-[(2-pyridin-2-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-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: 520.64

Molecular Weight (Monoisotopic): 520.1464

AlogP: 3.98

#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: 3.15

CX LogD: 2.08

Aromatic Rings: 4

Heavy Atoms: 36

QED Weighted: 0.36

Np Likeness Score: -1.24

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