N-(6-Methoxybenzothiazol-2-yl)-4-morpholinobenzamide

Names and Identifiers

Canonical SMILES: COc1ccc2nc(NC(=O)c3ccc(N4CCOCC4)cc3)sc2c1

Standard InChI: InChI=1S/C19H19N3O3S/c1-24-15-6-7-16-17(12-15)26-19(20-16)21-18(23)13-2-4-14(5-3-13)22-8-10-25-11-9-22/h2-7,12H,8-11H2,1H3,(H,20,21,23)

Standard InChI Key: BDLBOSKLAVMJJO-UHFFFAOYSA-N

Molfile:

 
     RDKit          2D

 26 29  0  0  0  0  0  0  0  0999 V2000
   14.8731   -1.8820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8720   -2.7015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5800   -3.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5782   -1.4731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2868   -1.8784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2916   -2.6970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0717   -2.9454    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   17.5490   -2.2803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0639   -1.6209    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.3662   -2.2755    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.7790   -2.9808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5961   -2.9760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3745   -3.6909    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.0069   -3.6834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8233   -3.6789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2285   -2.9683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8114   -2.2607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9963   -2.2686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0457   -2.9624    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.4594   -3.6671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4492   -2.2517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2664   -2.2458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6801   -2.9506    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.2766   -3.6612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1639   -3.1096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1633   -3.9267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  6  2  0
  5  4  2  0
  4  1  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9  5  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
 12 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 12  1  0
 16 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 20 24  1  0
 22 23  1  0
 23 24  1  0
  2 25  1  0
 25 26  1  0
M  END

Alternative Forms

Parent:

ALA4527232
---

Associated Targets(Human)

LRRK2 Tchem Leucine-rich repeat serine/threonine-protein kinase 2 (6390 Activities)

Discover Target: LRRK2

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Molecule Features

Natural Product: No	Oral: No	Chemical Probe: No	Parenteral: No
Molecule Type: Unknown	Topical: No	First In Class: No	Black Box: No
Chirality: No	Availability: No	Prodrug: No

Drug Indications

MESH ID	MESH Heading	EFO IDs	EFO Terms	Max Phase for Indication	References

Mechanisms of Action

Mechanism of Action	Action Type	target ID	Target Name	Target Type	Target Organism	Binding Site Name	References

Calculated Properties

Molecular Weight: 369.45	Molecular Weight (Monoisotopic): 369.1147	AlogP: 3.39	#Rotatable Bonds: 4
Polar Surface Area: 63.69	Molecular Species: NEUTRAL	HBA: 6	HBD: 1
#RO5 Violations: ┄	HBA (Lipinski): 6	HBD (Lipinski): 1	#RO5 Violations (Lipinski): ┄
CX Acidic pKa: 12.05	CX Basic pKa: ┄	CX LogP: 3.62	CX LogD: 3.62
Aromatic Rings: 3	Heavy Atoms: 26	QED Weighted: 0.76	Np Likeness Score: -2.31

References

1. Zaldivar-Diez J, Li L, Garcia AM, Zhao WN, Medina-Menendez C, Haggarty SJ, Gil C, Morales AV, Martinez A.. (2020) Benzothiazole-Based LRRK2 Inhibitors as Wnt Enhancers and Promoters of Oligodendrocytic Fate., 63 (5): [PMID:31825616] [10.1021/acs.jmedchem.9b01752]

Source

Source(1):

Scientific Literature