ID: ALA2270107

Max Phase: Preclinical

Molecular Formula: C21H20ClFN2O4

Molecular Weight: 418.85

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(C)OC(=O)c1cc(N2C(=O)CN(Cc3ccccc3)CC2=O)c(F)cc1Cl

Standard InChI:  InChI=1S/C21H20ClFN2O4/c1-13(2)29-21(28)15-8-18(17(23)9-16(15)22)25-19(26)11-24(12-20(25)27)10-14-6-4-3-5-7-14/h3-9,13H,10-12H2,1-2H3

Standard InChI Key:  AJEVWTQYVBODSU-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: 418.85

Molecular Weight (Monoisotopic): 418.1096

AlogP: 3.42

#Rotatable Bonds: 5

Polar Surface Area: 66.92

Molecular Species: NEUTRAL

HBA: 5

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 2.46

CX LogP: 3.68

CX LogD: 3.68

Aromatic Rings: 2

Heavy Atoms: 29

QED Weighted: 0.55

Np Likeness Score: -1.25

References

1. Li B, Xiang D, Hsu CT, Liu ZL, Wu C, Yang HZ..  (2005)  A facile synthesis of novel herbicidal 1-phenyl-piperazine-2,6-diones.,  10  (9): [PMID:18007377] [10.3390/10091119]

Source

Source(1):

• Scientific Literature