S)-N-(2-(5-((4-(2-oxa-6-azaspiro[3.3]heptan-6-ylmethyl)phenyl)ethyny1)-1H-benzo[d][1,2,3]triazol-1-y1)-1-(methylthio)ethyl)-N-hydroxyformamide

ID: ALA4758871

Chembl Id: CHEMBL4758871

PubChem CID: 162657954

Max Phase: Preclinical

Molecular Formula: C23H23N5O3S

Molecular Weight: 449.54

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CS[C@@H](Cn1nnc2cc(C#Cc3ccc(N4CC5(COC5)C4)cc3)ccc21)N(O)C=O

Standard InChI:  InChI=1S/C23H23N5O3S/c1-32-22(28(30)16-29)11-27-21-9-6-18(10-20(21)24-25-27)3-2-17-4-7-19(8-5-17)26-12-23(13-26)14-31-15-23/h4-10,16,22,30H,11-15H2,1H3/t22-/m0/s1

Standard InChI Key:  BLIJBJNMEKAQGD-QFIPXVFZSA-N

Alternative Forms

1. Parent:

   

   ALA4758871

   ---

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: 449.54

Molecular Weight (Monoisotopic): 449.1522

AlogP: 2.20

#Rotatable Bonds: 6

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: 7.85

CX Basic pKa: 2.78

CX LogP: 3.07

CX LogD: 2.94

Aromatic Rings: 3

Heavy Atoms: 32

QED Weighted: 0.20

Np Likeness Score: -1.05

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