ID: ALA2392567

Max Phase: Preclinical

Molecular Formula: C23H19ClF3N3O4

Molecular Weight: 493.87

Molecule Type: Small molecule

Representations

Canonical SMILES:  CO/C=C(/C(=O)OC)c1ccccc1COc1cc(C(F)(F)F)nc(Nc2ccc(Cl)cc2)n1

Standard InChI:  InChI=1S/C23H19ClF3N3O4/c1-32-13-18(21(31)33-2)17-6-4-3-5-14(17)12-34-20-11-19(23(25,26)27)29-22(30-20)28-16-9-7-15(24)8-10-16/h3-11,13H,12H2,1-2H3,(H,28,29,30)/b18-13+

Standard InChI Key:  NAHIXZFZAWWRSO-QGOAFFKASA-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: 493.87

Molecular Weight (Monoisotopic): 493.1016

AlogP: 5.63

#Rotatable Bonds: 8

Polar Surface Area: 82.57

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 12.44

CX Basic pKa: 0.98

CX LogP: 6.33

CX LogD: 6.33

Aromatic Rings: 3

Heavy Atoms: 34

QED Weighted: 0.25

Np Likeness Score: -0.96

References

1. Chai BS, Liu CL, Li HC, Zhang H, Liu SW, Huang G, Chang JB..  (2011)  The discovery of SYP-10913 and SYP-11277: novel strobilurin acaricides.,  67  (9): [PMID:21452169] [10.1002/ps.2164]

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