ID: ALA2392664

Max Phase: Preclinical

Molecular Formula: C18H18F3N3O4

Molecular Weight: 397.35

Molecule Type: Small molecule

Representations

Canonical SMILES:  CNc1nc(OCc2ccccc2/C(=C\OC)C(=O)OC)cc(C(F)(F)F)n1

Standard InChI:  InChI=1S/C18H18F3N3O4/c1-22-17-23-14(18(19,20)21)8-15(24-17)28-9-11-6-4-5-7-12(11)13(10-26-2)16(25)27-3/h4-8,10H,9H2,1-3H3,(H,22,23,24)/b13-10+

Standard InChI Key:  AHNARVBAGOMRIJ-JLHYYAGUSA-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: 397.35

Molecular Weight (Monoisotopic): 397.1249

AlogP: 3.28

#Rotatable Bonds: 7

Polar Surface Area: 82.57

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 3.09

CX LogP: 3.76

CX LogD: 3.76

Aromatic Rings: 2

Heavy Atoms: 28

QED Weighted: 0.44

Np Likeness Score: -0.60

References

1. Chai BS, Liu CL, Li HC, He XM, Luo YM, Huang G, Zhang H, Chang JB..  (2010)  Design, synthesis and acaricidal activity of novel strobilurin derivatives containing pyrimidine moieties.,  66  (11): [PMID:20681007] [10.1002/ps.1997]

2. Chai B, Wang S, Yu W, Li H, Song C, Xu Y, Liu C, Chang J..  (2013)  Synthesis of novel strobilurin-pyrimidine derivatives and their antiproliferative activity against human cancer cell lines.,  23  (12): [PMID:23664877] [10.1016/j.bmcl.2013.04.045]

Source

Source(1):

• Scientific Literature