3,4-dimethoxy-N-[5-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]thiazol-2-yl]benzamide

ID: ALA4634668

Chembl Id: CHEMBL4634668

PubChem CID: 156013833

Max Phase: Preclinical

Molecular Formula: C25H29N3O4S

Molecular Weight: 467.59

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1ccc(C(=O)Nc2ncc(-c3ccc(OCCCN4CCCC4)cc3)s2)cc1OC

Standard InChI:  InChI=1S/C25H29N3O4S/c1-30-21-11-8-19(16-22(21)31-2)24(29)27-25-26-17-23(33-25)18-6-9-20(10-7-18)32-15-5-14-28-12-3-4-13-28/h6-11,16-17H,3-5,12-15H2,1-2H3,(H,26,27,29)

Standard InChI Key:  WPHIVILTAYTAFE-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4634668

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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

Calculated Properties

Molecular Weight: 467.59

Molecular Weight (Monoisotopic): 467.1879

AlogP: 4.94

#Rotatable Bonds: 10

Polar Surface Area: 72.92

Molecular Species: BASE

HBA: 7

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 10.98

CX Basic pKa: 9.36

CX LogP: 3.93

CX LogD: 2.10

Aromatic Rings: 3

Heavy Atoms: 33

QED Weighted: 0.43

Np Likeness Score: -1.45

References

1. Xu Y, Jian MM, Han C, Yang K, Bai LG, Cao F, Ma ZY..  (2020)  Design, synthesis and evaluation of new 4-arylthiazole-2-amine derivatives as acetylcholinesterase inhibitors.,  30  (6): [PMID:32008906] [10.1016/j.bmcl.2020.126985]

Source

Source(1):

• Scientific Literature