(S)-N-hydroxy-N-(2-(5-((4((2-(hydroxymethyl)-1H-imidazol-1-yl)methyl)phenyl)ethynyl)-1H-benzo[d][1,2,3]triazol-1-y1)-1-(methylthio)ethyl)formamide

ID: ALA4776397

Chembl Id: CHEMBL4776397

PubChem CID: 162643735

Max Phase: Preclinical

Molecular Formula: C22H20N6O3S

Molecular Weight: 448.51

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CS[C@@H](Cn1nnc2cc(C#Cc3ccc(-n4ccnc4CO)cc3)ccc21)N(O)C=O

Standard InChI:  InChI=1S/C22H20N6O3S/c1-32-22(28(31)15-30)13-27-20-9-6-17(12-19(20)24-25-27)3-2-16-4-7-18(8-5-16)26-11-10-23-21(26)14-29/h4-12,15,22,29,31H,13-14H2,1H3/t22-/m0/s1

Standard InChI Key:  BLRFUTZJCGCZOH-QFIPXVFZSA-N

Alternative Forms

1. Parent:

   

   ALA4776397

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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: 448.51

Molecular Weight (Monoisotopic): 448.1318

AlogP: 2.05

#Rotatable Bonds: 7

Polar Surface Area: 109.30

Molecular Species: NEUTRAL

HBA: 9

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 9

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 7.85

CX Basic pKa: 5.03

CX LogP: 2.57

CX LogD: 2.44

Aromatic Rings: 4

Heavy Atoms: 32

QED Weighted: 0.15

Np Likeness Score: -1.43

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