2-(4-(3,5-dichloropyridin-2-yloxy)phenoxy)-N-(2-(ethylamino)-2-oxoethyl)propanamide

ID: ALA2288778

Chembl Id: CHEMBL2288778

PubChem CID: 76323903

Max Phase: Preclinical

Molecular Formula: C18H19Cl2N3O4

Molecular Weight: 412.27

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCNC(=O)CNC(=O)C(C)Oc1ccc(Oc2ncc(Cl)cc2Cl)cc1

Standard InChI:  InChI=1S/C18H19Cl2N3O4/c1-3-21-16(24)10-22-17(25)11(2)26-13-4-6-14(7-5-13)27-18-15(20)8-12(19)9-23-18/h4-9,11H,3,10H2,1-2H3,(H,21,24)(H,22,25)

Standard InChI Key:  IQNJXCCJDWALSD-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA2288778

   2-[4-(3,5-dichloropyridin-2-yl)oxyphenoxy]-N-[2-(ethylamino)-2-oxoethyl]propanamide

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

Calculated Properties

Molecular Weight: 412.27

Molecular Weight (Monoisotopic): 411.0753

AlogP: 3.20

#Rotatable Bonds: 8

Polar Surface Area: 89.55

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 11.91

CX Basic pKa:

CX LogP: 2.62

CX LogD: 2.62

Aromatic Rings: 2

Heavy Atoms: 27

QED Weighted: 0.70

Np Likeness Score: -1.77

References

1. MATSUMOTO K, IDE K, HAYASE Y, TAKAHASHI T, TAKEDA R, HAYASHI Y.  (1996)  Selective Herbicidal Activity of 3, 5-Dichloropyridyloxy-phenoxypropionamidoxyacetic Acid Derivatives between Wheat and Wild Oat,  21  (2): [10.1584/jpestics.21.165]

Source

Source(1):

• Scientific Literature