N,N'-(5,5'-(butane-1,4-diyl)bis(1,3,4-thiadiazole-5,2-diyl))bis(5-oxo-5-phenylpentanamide)

ID: ALA4476215

PubChem CID: 90165506

Max Phase: Preclinical

Molecular Formula: C30H32N6O4S2

Molecular Weight: 604.76

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(CCCC(=O)c1ccccc1)Nc1nnc(CCCCc2nnc(NC(=O)CCCC(=O)c3ccccc3)s2)s1

Standard InChI:  InChI=1S/C30H32N6O4S2/c37-23(21-11-3-1-4-12-21)15-9-17-25(39)31-29-35-33-27(41-29)19-7-8-20-28-34-36-30(42-28)32-26(40)18-10-16-24(38)22-13-5-2-6-14-22/h1-6,11-14H,7-10,15-20H2,(H,31,35,39)(H,32,36,40)

Standard InChI Key:  CGVYOAMHRNUBJQ-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4476215

   5-oxo-N-[5-[4-[5-[(5-oxo-5-phenylpentanoyl)amino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]-5-phenylpentanamide

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: 604.76

Molecular Weight (Monoisotopic): 604.1926

AlogP: 5.94

#Rotatable Bonds: 17

Polar Surface Area: 143.90

Molecular Species: NEUTRAL

HBA: 10

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 10

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 6.70

CX Basic pKa: 0.22

CX LogP: 4.57

CX LogD: 3.58

Aromatic Rings: 4

Heavy Atoms: 42

QED Weighted: 0.11

Np Likeness Score: -0.91

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