ID: ALA5094747

Max Phase: Preclinical

Molecular Formula: C18H21F3N4O4

Molecular Weight: 414.38

Molecule Type: Unknown

Representations

Canonical SMILES:  CCOC(=O)c1cnn(CC(C)O)c1NC(=O)NCc1ccccc1C(F)(F)F

Standard InChI:  InChI=1S/C18H21F3N4O4/c1-3-29-16(27)13-9-23-25(10-11(2)26)15(13)24-17(28)22-8-12-6-4-5-7-14(12)18(19,20)21/h4-7,9,11,26H,3,8,10H2,1-2H3,(H2,22,24,28)

Standard InChI Key:  JQRVWFSFQNOZMF-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: 414.38

Molecular Weight (Monoisotopic): 414.1515

AlogP: 2.78

#Rotatable Bonds: 7

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: 2.96

CX LogD: 2.96

Aromatic Rings: 2

Heavy Atoms: 29

QED Weighted: 0.60

Np Likeness Score: -1.69

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