ID: ALA4796789

Max Phase: Preclinical

Molecular Formula: C23H24N4O3

Molecular Weight: 404.47

Molecule Type: Unknown

Representations

Canonical SMILES:  O=CN(O)CCn1ccc2nc(C#Cc3ccc(CN4CCOCC4)cc3)ccc21

Standard InChI:  InChI=1S/C23H24N4O3/c28-18-27(29)12-11-26-10-9-22-23(26)8-7-21(24-22)6-5-19-1-3-20(4-2-19)17-25-13-15-30-16-14-25/h1-4,7-10,18,29H,11-17H2

Standard InChI Key:  TYHBREZEZFSMDQ-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: 8.35

CX Basic pKa: 6.74

CX LogP: 2.48

CX LogD: 2.53

Aromatic Rings: 3

Heavy Atoms: 30

QED Weighted: 0.29

Np Likeness Score: -1.32

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