ID: ALA5266010

Max Phase: Preclinical

Molecular Formula: C15H10Cl2F4N2O

Molecular Weight: 381.16

Representations

Canonical SMILES:  CN(C(=O)Nc1cccc(Cl)c1F)c1ccc(Cl)c(C(F)(F)F)c1

Standard InChI:  InChI=1S/C15H10Cl2F4N2O/c1-23(8-5-6-10(16)9(7-8)15(19,20)21)14(24)22-12-4-2-3-11(17)13(12)18/h2-7H,1H3,(H,22,24)

Standard InChI Key:  QTKJGAJACBBXDZ-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: 381.16

Molecular Weight (Monoisotopic): 380.0106

AlogP: 5.82

#Rotatable Bonds: 2

Polar Surface Area: 32.34

Molecular Species: NEUTRAL

HBA: 1

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 10.27

CX Basic pKa:

CX LogP: 5.21

CX LogD: 5.21

Aromatic Rings: 2

Heavy Atoms: 24

QED Weighted: 0.65

Np Likeness Score: -2.13

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