ID: ALA2251426

Max Phase: Preclinical

Molecular Formula: C20H21F2N3O3

Molecular Weight: 389.40

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCCC(C)O/N=C/c1ccc(NC(=O)NC(=O)c2c(F)cccc2F)cc1

Standard InChI:  InChI=1S/C20H21F2N3O3/c1-3-5-13(2)28-23-12-14-8-10-15(11-9-14)24-20(27)25-19(26)18-16(21)6-4-7-17(18)22/h4,6-13H,3,5H2,1-2H3,(H2,24,25,26,27)/b23-12+

Standard InChI Key:  KLMWOONVTWCTIQ-FSJBWODESA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 389.40

Molecular Weight (Monoisotopic): 389.1551

AlogP: 4.47

#Rotatable Bonds: 7

Polar Surface Area: 79.79

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 9.05

CX Basic pKa: 3.39

CX LogP: 4.85

CX LogD: 4.84

Aromatic Rings: 2

Heavy Atoms: 28

QED Weighted: 0.54

Np Likeness Score: -1.47

References

1. Sun R, Lü M, Chen L, Li Q, Song H, Bi F, Huang R, Wang Q..  (2008)  Design, synthesis, bioactivity, and structure-activity relationship (SAR) studies of novel benzoylphenylureas containing oxime ether group.,  56  (23): [PMID:18991456] [10.1021/jf801901h]

Source

Source(1):

• Scientific Literature