ID: ALA5078432

Max Phase: Preclinical

Molecular Formula: C19H25FN4O4

Molecular Weight: 392.43

Molecule Type: Unknown

Representations

Canonical SMILES:  CCCC(O)Cn1ncc(C(=O)OCC)c1NC(=O)NCc1cccc(F)c1

Standard InChI:  InChI=1S/C19H25FN4O4/c1-3-6-15(25)12-24-17(16(11-22-24)18(26)28-4-2)23-19(27)21-10-13-7-5-8-14(20)9-13/h5,7-9,11,15,25H,3-4,6,10,12H2,1-2H3,(H2,21,23,27)

Standard InChI Key:  OCWVEAWKWOGPNU-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: 392.43

Molecular Weight (Monoisotopic): 392.1860

AlogP: 2.68

#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: 3.19

CX LogD: 3.19

Aromatic Rings: 2

Heavy Atoms: 28

QED Weighted: 0.57

Np Likeness Score: -1.60

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