ID: ALA2251427

Max Phase: Preclinical

Molecular Formula: C19H19F2N3O3

Molecular Weight: 375.38

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C19H19F2N3O3/c1-12(2)11-27-22-10-13-6-8-14(9-7-13)23-19(26)24-18(25)17-15(20)4-3-5-16(17)21/h3-10,12H,11H2,1-2H3,(H2,23,24,25,26)/b22-10+

Standard InChI Key:  HMVBJLVYHZJEGM-LSHDLFTRSA-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: 375.38

Molecular Weight (Monoisotopic): 375.1394

AlogP: 3.93

#Rotatable Bonds: 6

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: 3.35

CX LogP: 4.35

CX LogD: 4.34

Aromatic Rings: 2

Heavy Atoms: 27

QED Weighted: 0.59

Np Likeness Score: -1.57

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