ID: ALA1864812

Max Phase: Preclinical

Molecular Formula: C15H15ClFN3O3S2

Molecular Weight: 403.89

Molecule Type: Small molecule

Representations

Canonical SMILES:  COC(=O)CSc1cc(/N=c2\sc(=O)n3n2CCCC3)c(F)cc1Cl

Standard InChI:  InChI=1S/C15H15ClFN3O3S2/c1-23-13(21)8-24-12-7-11(10(17)6-9(12)16)18-14-19-4-2-3-5-20(19)15(22)25-14/h6-7H,2-5,8H2,1H3/b18-14-

Standard InChI Key:  ZCNQYNHDVRPZIH-JXAWBTAJSA-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: 403.89

Molecular Weight (Monoisotopic): 403.0227

AlogP: 2.80

#Rotatable Bonds: 4

Polar Surface Area: 65.59

Molecular Species: NEUTRAL

HBA: 8

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 0.71

CX LogP: 3.51

CX LogD: 3.51

Aromatic Rings: 2

Heavy Atoms: 25

QED Weighted: 0.58

Np Likeness Score: -1.45

References

1. PubChem BioAssay data set, 

2. MATSUNARI K, YOSHIDA F, NAKAMURA Y, FUJITA T.  (1999)  Quantitative Structure-Activity Relationships of Herbicidal N-Alkyl-N-(4-substituted benzyl)-4-chloro-2-pentenamides against Echinochloa oryzicola,  24  (1): [10.1584/jpestics.24.7]

3. MATSUNARI K, SHIMIZU T, YOSHIDA F, FUJITA T.  (2002)  Mechanism of the Phytotoxic Action of Herbicidal N-Isobutyl-N-(4-substituted benzyl)-4-halo-2-pentenamides,  27  (1): [10.1584/jpestics.27.9]

4. ISHIDA S, HIRAI K, KOHNO H, SATO Y, KUBO H, BOGER P, WAKABAYASHI K.  (1997)  Protoporphyrinogen-IX Oxidase Inhibition by N-(2, 4, 5-Trisubstituted phenyl)-3, 4, 5, 6-tetrahydrophthalimides,  22  (4): [10.1584/jpestics.22.299]

5. PubChem BioAssay data set, 

Source

Source(2):

• Scientific Literature
• PubChem BioAssays