N-hydroxy-N-(2-(5-((4-(morpholinomethyl)phenyl)ethynyl)-1H-indol-1-yl)ethyl)formamide

ID: ALA4776055

PubChem CID: 162642899

Max Phase: Preclinical

Molecular Formula: C24H25N3O3

Molecular Weight: 403.48

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=CN(O)CCn1ccc2cc(C#Cc3ccc(CN4CCOCC4)cc3)ccc21

Standard InChI:  InChI=1S/C24H25N3O3/c28-19-27(29)12-11-26-10-9-23-17-21(7-8-24(23)26)4-1-20-2-5-22(6-3-20)18-25-13-15-30-16-14-25/h2-3,5-10,17,19,29H,11-16,18H2

Standard InChI Key:  SKWQBORLRAILHB-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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   10.0261  -17.7264    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   12.3887  -15.0158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 27 30  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4776055

   ---

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: 403.48

Molecular Weight (Monoisotopic): 403.1896

AlogP: 2.72

#Rotatable Bonds: 6

Polar Surface Area: 57.94

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 8.35

CX Basic pKa: 6.76

CX LogP: 2.92

CX LogD: 2.97

Aromatic Rings: 3

Heavy Atoms: 30

QED Weighted: 0.30

Np Likeness Score: -1.17

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