ID: ALA5290241

Max Phase: Preclinical

Molecular Formula: C24H19ClF3N5O4

Molecular Weight: 533.89

Representations

Canonical SMILES:  CNC(=O)c1cc(Oc2ccc(NC(=O)N3CCN(c4ccc(Cl)c(C(F)(F)F)c4)C3=O)cc2)ccn1

Standard InChI:  InChI=1S/C24H19ClF3N5O4/c1-29-21(34)20-13-17(8-9-30-20)37-16-5-2-14(3-6-16)31-22(35)33-11-10-32(23(33)36)15-4-7-19(25)18(12-15)24(26,27)28/h2-9,12-13H,10-11H2,1H3,(H,29,34)(H,31,35)

Standard InChI Key:  GFNDMWSSNZHOPM-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: 533.89

Molecular Weight (Monoisotopic): 533.1078

AlogP: 5.38

#Rotatable Bonds: 5

Polar Surface Area: 103.87

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 9

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 12.92

CX Basic pKa: 3.03

CX LogP: 3.91

CX LogD: 3.91

Aromatic Rings: 3

Heavy Atoms: 37

QED Weighted: 0.46

Np Likeness Score: -1.63

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