ID: ALA2251429

Max Phase: Preclinical

Molecular Formula: C20H19F2N3O3

Molecular Weight: 387.39

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(/C=N/OC2CCCC2)cc1

Standard InChI:  InChI=1S/C20H19F2N3O3/c21-16-6-3-7-17(22)18(16)19(26)25-20(27)24-14-10-8-13(9-11-14)12-23-28-15-4-1-2-5-15/h3,6-12,15H,1-2,4-5H2,(H2,24,25,26,27)/b23-12+

Standard InChI Key:  LAHRDICYIYBEPB-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: 387.39

Molecular Weight (Monoisotopic): 387.1394

AlogP: 4.22

#Rotatable Bonds: 5

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: 3.28

CX LogP: 4.46

CX LogD: 4.45

Aromatic Rings: 2

Heavy Atoms: 28

QED Weighted: 0.60

Np Likeness Score: -1.34

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