ID: ALA4798753

Max Phase: Preclinical

Molecular Formula: C23H26N2O3

Molecular Weight: 378.47

Molecule Type: Unknown

Representations

Canonical SMILES:  O=CN(O)CCCc1ccc(C#Cc2ccc(CN3CCOCC3)cc2)cc1

Standard InChI:  InChI=1S/C23H26N2O3/c26-19-25(27)13-1-2-20-3-5-21(6-4-20)7-8-22-9-11-23(12-10-22)18-24-14-16-28-17-15-24/h3-6,9-12,19,27H,1-2,13-18H2

Standard InChI Key:  OJYDBWNNEGWCLF-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: 378.47

Molecular Weight (Monoisotopic): 378.1943

AlogP: 2.70

#Rotatable Bonds: 7

Polar Surface Area: 53.01

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 8.52

CX Basic pKa: 6.76

CX LogP: 3.30

CX LogD: 3.32

Aromatic Rings: 2

Heavy Atoms: 28

QED Weighted: 0.35

Np Likeness Score: -0.80

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