ID: ALA4780225

Max Phase: Preclinical

Molecular Formula: C22H23N5O4S

Molecular Weight: 453.52

Molecule Type: Unknown

Representations

Canonical SMILES:  CS[C@@H](Cn1nnc2cc(C#Cc3ccc(N4C[C@H](O)[C@@H](O)C4)cc3)ccc21)N(O)C=O

Standard InChI:  InChI=1S/C22H23N5O4S/c1-32-22(27(31)14-28)13-26-19-9-6-16(10-18(19)23-24-26)3-2-15-4-7-17(8-5-15)25-11-20(29)21(30)12-25/h4-10,14,20-22,29-31H,11-13H2,1H3/t20-,21-,22-/m0/s1

Standard InChI Key:  HOWGEUFURVGLOQ-FKBYEOEOSA-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: 453.52

Molecular Weight (Monoisotopic): 453.1471

AlogP: 0.91

#Rotatable Bonds: 6

Polar Surface Area: 114.95

Molecular Species: NEUTRAL

HBA: 9

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 9

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 7.85

CX Basic pKa: 0.83

CX LogP: 2.18

CX LogD: 2.05

Aromatic Rings: 3

Heavy Atoms: 32

QED Weighted: 0.17

Np Likeness Score: -1.07

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