N,N'-(5,5'-(butane-1,4-diyl)bis(1,3,4-thiadiazole-5,2-diyl))bis(2-(3-(2-hydroxyethoxy)phenyl)acetamide)

ID: ALA4560800

PubChem CID: 117748287

Max Phase: Preclinical

Molecular Formula: C28H32N6O6S2

Molecular Weight: 612.73

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(Cc1cccc(OCCO)c1)Nc1nnc(CCCCc2nnc(NC(=O)Cc3cccc(OCCO)c3)s2)s1

Standard InChI:  InChI=1S/C28H32N6O6S2/c35-11-13-39-21-7-3-5-19(15-21)17-23(37)29-27-33-31-25(41-27)9-1-2-10-26-32-34-28(42-26)30-24(38)18-20-6-4-8-22(16-20)40-14-12-36/h3-8,15-16,35-36H,1-2,9-14,17-18H2,(H,29,33,37)(H,30,34,38)

Standard InChI Key:  WXXILGPFCAZEHF-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4560800

   2-[3-(2-hydroxyethoxy)phenyl]-N-[5-[4-[5-[[2-[3-(2-hydroxyethoxy)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]-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: 612.73

Molecular Weight (Monoisotopic): 612.1825

AlogP: 3.06

#Rotatable Bonds: 17

Polar Surface Area: 168.68

Molecular Species: NEUTRAL

HBA: 12

HBD: 4

#RO5 Violations: 2

HBA (Lipinski): 12

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 6.65

CX Basic pKa: 0.22

CX LogP: 2.50

CX LogD: 1.45

Aromatic Rings: 4

Heavy Atoms: 42

QED Weighted: 0.13

Np Likeness Score: -1.01

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