ID: ALA4786538

Max Phase: Preclinical

Molecular Formula: C23H24N4O3

Molecular Weight: 404.47

Molecule Type: Unknown

Representations

Canonical SMILES:  O=CN(O)CCn1ncc2cc(C#Cc3ccc(CN4CCOCC4)cc3)ccc21

Standard InChI:  InChI=1S/C23H24N4O3/c28-18-26(29)9-10-27-23-8-7-20(15-22(23)16-24-27)4-1-19-2-5-21(6-3-19)17-25-11-13-30-14-12-25/h2-3,5-8,15-16,18,29H,9-14,17H2

Standard InChI Key:  XKZWIWFTKWRCIJ-UHFFFAOYSA-N

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

Properties

Molecular Weight: 404.47

Molecular Weight (Monoisotopic): 404.1848

AlogP: 2.12

#Rotatable Bonds: 6

Polar Surface Area: 70.83

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 8.34

CX Basic pKa: 6.76

CX LogP: 2.04

CX LogD: 2.09

Aromatic Rings: 3

Heavy Atoms: 30

QED Weighted: 0.29

Np Likeness Score: -1.42

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