ID: ALA2228555

Max Phase: Preclinical

Molecular Formula: C18H15BrClF3N2O2

Molecular Weight: 463.68

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(C)CC(=O)OCn1c(-c2ccc(Cl)cc2)c(C#N)c(Br)c1C(F)(F)F

Standard InChI:  InChI=1S/C18H15BrClF3N2O2/c1-10(2)7-14(26)27-9-25-16(11-3-5-12(20)6-4-11)13(8-24)15(19)17(25)18(21,22)23/h3-6,10H,7,9H2,1-2H3

Standard InChI Key:  LGTMEDBDDJQXSW-UHFFFAOYSA-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: 463.68

Molecular Weight (Monoisotopic): 461.9958

AlogP: 6.01

#Rotatable Bonds: 5

Polar Surface Area: 55.02

Molecular Species:

HBA: 4

HBD: 0

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa:

CX LogP: 6.16

CX LogD: 6.16

Aromatic Rings: 2

Heavy Atoms: 27

QED Weighted: 0.51

Np Likeness Score: -0.94

References

1. Zhao Y, Li Y, Ou X, Zhang P, Huang Z, Bi F, Huang R, Wang Q..  (2008)  Synthesis, insecticidal, and acaricidal activities of novel 2-aryl-pyrrole derivatives containing ester groups.,  56  (21): [PMID:18937487] [10.1021/jf802464d]

Source

Source(1):

• Scientific Literature