ID: ALA5267262

Max Phase: Preclinical

Molecular Formula: C14H7Cl2F5N2O

Molecular Weight: 385.12

Representations

Canonical SMILES:  O=C(Nc1ccc(Cl)c(C(F)(F)F)c1)Nc1cc(Cl)c(F)cc1F

Standard InChI:  InChI=1S/C14H7Cl2F5N2O/c15-8-2-1-6(3-7(8)14(19,20)21)22-13(24)23-12-4-9(16)10(17)5-11(12)18/h1-5H,(H2,22,23,24)

Standard InChI Key:  UDYNDMMOYUCLCH-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: 385.12

Molecular Weight (Monoisotopic): 383.9856

AlogP: 5.93

#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: 10.38

CX Basic pKa:

CX LogP: 5.49

CX LogD: 5.49

Aromatic Rings: 2

Heavy Atoms: 24

QED Weighted: 0.49

Np Likeness Score: -2.24

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