N-(1-(ethylthio)-2-(5-((4-(morpholinomethyl)phenylethynyl)-1H-benzo[d][1,2,3]triazol-1-yl)ethyl)-N-hydroxyformamide

ID: ALA4741753

PubChem CID: 162647020

Max Phase: Preclinical

Molecular Formula: C24H27N5O3S

Molecular Weight: 465.58

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCSC(Cn1nnc2cc(C#Cc3ccc(CN4CCOCC4)cc3)ccc21)N(O)C=O

Standard InChI:  InChI=1S/C24H27N5O3S/c1-2-33-24(29(31)18-30)17-28-23-10-9-20(15-22(23)25-26-28)6-3-19-4-7-21(8-5-19)16-27-11-13-32-14-12-27/h4-5,7-10,15,18,24,31H,2,11-14,16-17H2,1H3

Standard InChI Key:  OFHGBRVYJBJAAC-UHFFFAOYSA-N

Molfile:  

 
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 32 33  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4741753

   ---

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: 465.58

Molecular Weight (Monoisotopic): 465.1835

AlogP: 2.59

#Rotatable Bonds: 8

Polar Surface Area: 83.72

Molecular Species: NEUTRAL

HBA: 8

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 7.88

CX Basic pKa: 6.73

CX LogP: 3.22

CX LogD: 3.26

Aromatic Rings: 3

Heavy Atoms: 33

QED Weighted: 0.18

Np Likeness Score: -1.50

References

1. Furuya T,Shapiro AB,Comita-Prevoir J,Kuenstner EJ,Zhang J,Ribe SD,Chen A,Hines D,Moussa SH,Carter NM,Sylvester MA,Romero JAC,Vega CV,Sacco MD,Chen Y,O'Donnell JP,Durand-Reville TF,Miller AA,Tommasi RA.  (2020)  N-Hydroxyformamide LpxC inhibitors, their in vivo efficacy in a mouse Escherichia coli infection model, and their safety in a rat hemodynamic assay.,  28  (24): [PMID:33160146] [10.1016/j.bmc.2020.115826]

Source

Source(1):

• Scientific Literature