ID: ALA4846064

Max Phase: Preclinical

Molecular Formula: C15H9Cl2N3O2

Molecular Weight: 334.16

Molecule Type: Unknown

Representations

Canonical SMILES:  O=C(Nc1ncco1)c1cc(-c2ccc(Cl)c(Cl)c2)ccn1

Standard InChI:  InChI=1S/C15H9Cl2N3O2/c16-11-2-1-9(7-12(11)17)10-3-4-18-13(8-10)14(21)20-15-19-5-6-22-15/h1-8H,(H,19,20,21)

Standard InChI Key:  PVNFIPOQKNZRCX-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: 334.16

Molecular Weight (Monoisotopic): 333.0072

AlogP: 4.30

#Rotatable Bonds: 3

Polar Surface Area: 68.02

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 10.94

CX Basic pKa: 0.38

CX LogP: 3.71

CX LogD: 3.71

Aromatic Rings: 3

Heavy Atoms: 22

QED Weighted: 0.78

Np Likeness Score: -1.28

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