ID: ALA2269168

Max Phase: Preclinical

Molecular Formula: C17H21ClN2O

Molecular Weight: 304.82

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(Cl)/C=C/C(=O)N(Cc1ccc(C#N)cc1)CC(C)C

Standard InChI:  InChI=1S/C17H21ClN2O/c1-13(2)11-20(17(21)9-4-14(3)18)12-16-7-5-15(10-19)6-8-16/h4-9,13-14H,11-12H2,1-3H3/b9-4+

Standard InChI Key:  BOVMTMZFXUMNPZ-RUDMXATFSA-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: 304.82

Molecular Weight (Monoisotopic): 304.1342

AlogP: 3.73

#Rotatable Bonds: 6

Polar Surface Area: 44.10

Molecular Species: NEUTRAL

HBA: 2

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 3.88

CX LogD: 3.88

Aromatic Rings: 1

Heavy Atoms: 21

QED Weighted: 0.59

Np Likeness Score: -1.24

References

1. MATSUNARI K, SUGIYAMA H, SADOHARA H, MOTOJIMA K.  (1999)  Synthesis and Herbicidal Activity of N-Alkyl-N-(substituted benzyl)-4-halo-2-alkenamides,  24  (1): [10.1584/jpestics.24.1]

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. HIRAKI M, MATSUNARI K, FUJITA T, WAKABAYASHI K.  (2002)  Mode of Action of Herbicidal N-Benzyl-4-chloro-N-isobutyl-2-pentenamides,  27  (3): [10.1584/jpestics.27.272]

4. 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]

Source

Source(1):

• Scientific Literature