trans-N,N'-(6,6'-((1S,3S)-cyclohexane-1,3-diyl)bis(pyridazine-6,3-diyl))bis(2-(pyridin-2-yl)acetamide)

ID: ALA4533926

PubChem CID: 129135364

Max Phase: Preclinical

Molecular Formula: C28H28N8O2

Molecular Weight: 508.59

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(Cc1ccccn1)Nc1ccc([C@H]2CCC[C@H](c3ccc(NC(=O)Cc4ccccn4)nn3)C2)nn1

Standard InChI:  InChI=1S/C28H28N8O2/c37-27(17-21-8-1-3-14-29-21)31-25-12-10-23(33-35-25)19-6-5-7-20(16-19)24-11-13-26(36-34-24)32-28(38)18-22-9-2-4-15-30-22/h1-4,8-15,19-20H,5-7,16-18H2,(H,31,35,37)(H,32,36,38)/t19-,20-/m0/s1

Standard InChI Key:  NUBDRPQBGZCJGC-PMACEKPBSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4533926

   ---

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: 508.59

Molecular Weight (Monoisotopic): 508.2335

AlogP: 3.86

#Rotatable Bonds: 8

Polar Surface Area: 135.54

Molecular Species: NEUTRAL

HBA: 8

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 10

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 10.96

CX Basic pKa: 4.63

CX LogP: 3.04

CX LogD: 3.04

Aromatic Rings: 4

Heavy Atoms: 38

QED Weighted: 0.37

Np Likeness Score: -0.85

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