ID: ALA5281914

Max Phase: Preclinical

Molecular Formula: C14H8Cl2F4N2O

Molecular Weight: 367.13

Representations

Canonical SMILES:  O=C(Nc1ccc(Cl)c(C(F)(F)F)c1)Nc1cc(Cl)ccc1F

Standard InChI:  InChI=1S/C14H8Cl2F4N2O/c15-7-1-4-11(17)12(5-7)22-13(23)21-8-2-3-10(16)9(6-8)14(18,19)20/h1-6H,(H2,21,22,23)

Standard InChI Key:  ILDQSOYHIDRBOP-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 367.13

Molecular Weight (Monoisotopic): 365.9950

AlogP: 5.80

#Rotatable Bonds: 2

Polar Surface Area: 41.13

Molecular Species: NEUTRAL

HBA: 1

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 3

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 10.30

CX Basic pKa:

CX LogP: 5.35

CX LogD: 5.35

Aromatic Rings: 2

Heavy Atoms: 23

QED Weighted: 0.65

Np Likeness Score: -2.39

References

1. Du X, Wang M, Hu X, Nie T, Zhu M, Zhang G, You X, Wang Y..  (2022)  Synthesis and biological evaluation of novel N, N'-diarylurea derivatives as potent antibacterial agents against MRSA.,  75  [PMID:36067930] [10.1016/j.bmcl.2022.128975]

Source

Source(1):

• Scientific Literature