ID: ALA4848567

Max Phase: Preclinical

Molecular Formula: C21H11F3N3NaO6

Molecular Weight: 459.34

Molecule Type: Unknown

Representations

Canonical SMILES:  O=C([O-])c1ccc2oc(NC(=O)c3cc(Oc4cccc(OC(F)(F)F)c4)ccn3)nc2c1.[Na+]

Standard InChI:  InChI=1S/C21H12F3N3O6.Na/c22-21(23,24)33-14-3-1-2-12(9-14)31-13-6-7-25-16(10-13)18(28)27-20-26-15-8-11(19(29)30)4-5-17(15)32-20;/h1-10H,(H,29,30)(H,26,27,28);/q;+1/p-1

Standard InChI Key:  QBTYMATXVNMSCN-UHFFFAOYSA-M

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: 459.34

Molecular Weight (Monoisotopic): 459.0678

AlogP: 4.86

#Rotatable Bonds: 6

Polar Surface Area: 123.78

Molecular Species: ACID

HBA: 7

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 9

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 3.61

CX Basic pKa: 1.25

CX LogP: 4.85

CX LogD: 1.51

Aromatic Rings: 4

Heavy Atoms: 33

QED Weighted: 0.42

Np Likeness Score: -1.23

References

1. Speri E, Qian Y, Janardhanan J, Masitas C, Lastochkin E, De Benedetti S, Wang M, Schroeder VA, Wolter WR, Oliver AG, Fisher JF, Mobashery S, Chang M..  (2021)  Structure-Activity Relationship for the Picolinamide Antibacterials that Selectively Target Clostridioides difficile.,  12  (6.0): [PMID:34141083] [10.1021/acsmedchemlett.1c00135]

Source

Source(1):

• Scientific Literature