N-hydroxy-N-1-(1S)-1-methylsulfany1-2-[5-[2-[4-[(2-oxo-2,(4-thia-6-azaspiro[3.3]heptan-6-ylmethyl]phenylethynyl]benzotriazol-1-yl]ethyl]formamide

ID: ALA4786712

Chembl Id: CHEMBL4786712

PubChem CID: 162648148

Max Phase: Preclinical

Molecular Formula: C23H23N5O3S2

Molecular Weight: 481.60

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CS[C@@H](Cn1nnc2cc(C#Cc3ccc(N4CC5(C4)C[S+]([O-])C5)cc3)ccc21)N(O)C=O

Standard InChI:  InChI=1S/C23H23N5O3S2/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)14-33(31)15-23/h4-10,16,22,30H,11-15H2,1H3/t22-/m0/s1

Standard InChI Key:  BFXMBTWRXNDOAU-QFIPXVFZSA-N

Alternative Forms

1. Alternative Forms:

   

   ALA4786712

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2. Parent:

   

   ALA4786712

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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: 481.60

Molecular Weight (Monoisotopic): 481.1242

AlogP: 1.94

#Rotatable Bonds: 6

Polar Surface Area: 97.55

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: 2.80

CX LogP: 1.85

CX LogD: 1.71

Aromatic Rings: 3

Heavy Atoms: 33

QED Weighted: 0.14

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