ID: ALA4797709

Max Phase: Preclinical

Molecular Formula: C23H25N5O4

Molecular Weight: 435.48

Molecule Type: Unknown

Representations

Canonical SMILES:  O=CN(O)C(CO)Cn1nnc2cc(C#Cc3ccc(CN4CCOCC4)cc3)ccc21

Standard InChI:  InChI=1S/C23H25N5O4/c29-16-21(28(31)17-30)15-27-23-8-7-19(13-22(23)24-25-27)4-1-18-2-5-20(6-3-18)14-26-9-11-32-12-10-26/h2-3,5-8,13,17,21,29,31H,9-12,14-16H2

Standard InChI Key:  FSEKYPIGHZAOHR-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: 435.48

Molecular Weight (Monoisotopic): 435.1907

AlogP: 0.87

#Rotatable Bonds: 7

Polar Surface Area: 103.95

Molecular Species: NEUTRAL

HBA: 8

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 9

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 8.05

CX Basic pKa: 6.75

CX LogP: 1.37

CX LogD: 1.43

Aromatic Rings: 3

Heavy Atoms: 32

QED Weighted: 0.25

Np Likeness Score: -1.38

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