ID: ALA5088240

Max Phase: Preclinical

Molecular Formula: C20H25F3N4O4

Molecular Weight: 442.44

Molecule Type: Unknown

Representations

Canonical SMILES:  CCCC(O)Cn1ncc(C(=O)OCC)c1NC(=O)NCc1ccc(C(F)(F)F)cc1

Standard InChI:  InChI=1S/C20H25F3N4O4/c1-3-5-15(28)12-27-17(16(11-25-27)18(29)31-4-2)26-19(30)24-10-13-6-8-14(9-7-13)20(21,22)23/h6-9,11,15,28H,3-5,10,12H2,1-2H3,(H2,24,26,30)

Standard InChI Key:  KSVFYOYCIGZBNU-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 442.44

Molecular Weight (Monoisotopic): 442.1828

AlogP: 3.56

#Rotatable Bonds: 9

Polar Surface Area: 105.48

Molecular Species: NEUTRAL

HBA: 6

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 12.11

CX Basic pKa: 0.73

CX LogP: 3.92

CX LogD: 3.92

Aromatic Rings: 2

Heavy Atoms: 31

QED Weighted: 0.52

Np Likeness Score: -1.36

References

1. Morretta E, Sidibè A, Spallarossa A, Petrella A, Meta E, Bruno O, Monti MC, Brullo C..  (2021)  Synthesis, functional proteomics and biological evaluation of new 5-pyrazolyl ureas as potential anti-angiogenic compounds.,  226  [PMID:34600191] [10.1016/j.ejmech.2021.113872]

Source

Source(1):

• Scientific Literature