ID: ALA4783571

Max Phase: Preclinical

Molecular Formula: C16H8Cl2F3N3O2S

Molecular Weight: 434.23

Molecule Type: Unknown

Representations

Canonical SMILES:  O=C(Nc1nnc(-c2cc(Cl)cc(Cl)c2)o1)c1ccc(SC(F)(F)F)cc1

Standard InChI:  InChI=1S/C16H8Cl2F3N3O2S/c17-10-5-9(6-11(18)7-10)14-23-24-15(26-14)22-13(25)8-1-3-12(4-2-8)27-16(19,20)21/h1-7H,(H,22,24,25)

Standard InChI Key:  YNSLXRYEPGHGRY-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: 434.23

Molecular Weight (Monoisotopic): 432.9666

AlogP: 5.91

#Rotatable Bonds: 4

Polar Surface Area: 68.02

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 9.05

CX Basic pKa:

CX LogP: 5.93

CX LogD: 5.92

Aromatic Rings: 3

Heavy Atoms: 27

QED Weighted: 0.52

Np Likeness Score: -2.02

References

1. Naclerio GA,Abutaleb NS,Li D,Seleem MN,Sintim HO.  (2020)  Ultrapotent Inhibitor of Clostridioides difficile Growth, Which Suppresses Recurrence In Vivo.,  63  (20.0): [PMID:32960605] [10.1021/acs.jmedchem.0c01198]

Source

Source(1):

• Scientific Literature