2-(3,4-dimethoxy-phenyl)-N-(5-(4-(4-(pyrrolidin-1-yl)butoxy)phenyl)thiazol-2-yl)acetamide

ID: ALA4648831

Chembl Id: CHEMBL4648831

PubChem CID: 156020218

Max Phase: Preclinical

Molecular Formula: C27H33N3O4S

Molecular Weight: 495.65

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1ccc(CC(=O)Nc2ncc(-c3ccc(OCCCCN4CCCC4)cc3)s2)cc1OC

Standard InChI:  InChI=1S/C27H33N3O4S/c1-32-23-12-7-20(17-24(23)33-2)18-26(31)29-27-28-19-25(35-27)21-8-10-22(11-9-21)34-16-6-5-15-30-13-3-4-14-30/h7-12,17,19H,3-6,13-16,18H2,1-2H3,(H,28,29,31)

Standard InChI Key:  FTIIXIHLGZZUFN-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4648831

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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: 495.65

Molecular Weight (Monoisotopic): 495.2192

AlogP: 5.26

#Rotatable Bonds: 12

Polar Surface Area: 72.92

Molecular Species: BASE

HBA: 7

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 7.96

CX Basic pKa: 9.91

CX LogP: 3.05

CX LogD: 2.40

Aromatic Rings: 3

Heavy Atoms: 35

QED Weighted: 0.35

Np Likeness Score: -1.35

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