ID: ALA5277538

Max Phase: Preclinical

Molecular Formula: C14H9ClF4N2O

Molecular Weight: 332.68

Representations

Canonical SMILES:  O=C(Nc1ccc(F)cc1)Nc1ccc(Cl)c(C(F)(F)F)c1

Standard InChI:  InChI=1S/C14H9ClF4N2O/c15-12-6-5-10(7-11(12)14(17,18)19)21-13(22)20-9-3-1-8(16)2-4-9/h1-7H,(H2,20,21,22)

Standard InChI Key:  SARZLOZNFCQDGW-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: 332.68

Molecular Weight (Monoisotopic): 332.0340

AlogP: 5.14

#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: 11.52

CX Basic pKa:

CX LogP: 4.74

CX LogD: 4.74

Aromatic Rings: 2

Heavy Atoms: 22

QED Weighted: 0.73

Np Likeness Score: -1.93

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