ID: ALA2269707

Max Phase: Preclinical

Molecular Formula: C17H20ClNO3

Molecular Weight: 321.80

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCCCCC/C(C)=C1/OC(=O)N(c2ccc(Cl)cc2)C1=O

Standard InChI:  InChI=1S/C17H20ClNO3/c1-3-4-5-6-7-12(2)15-16(20)19(17(21)22-15)14-10-8-13(18)9-11-14/h8-11H,3-7H2,1-2H3/b15-12+

Standard InChI Key:  IMINWGQZESCQFI-NTCAYCPXSA-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: 321.80

Molecular Weight (Monoisotopic): 321.1132

AlogP: 5.07

#Rotatable Bonds: 6

Polar Surface Area: 46.61

Molecular Species: NEUTRAL

HBA: 3

HBD: 0

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa:

CX LogP: 5.14

CX LogD: 5.14

Aromatic Rings: 1

Heavy Atoms: 22

QED Weighted: 0.54

Np Likeness Score: -0.31

References

1. HIRAI K, YANO T, MATSUKAWA T, UGAI S, NAGATO S, HORI M.  (1999)  Synthesis and Herbicidal Activity of New Oxazolidinedione Derivatives,  24  (2): [10.1584/jpestics.24.156]

Source

Source(1):

• Scientific Literature