N-[5-[4-[4-(4-benzylpiperazin-1-yl)butoxy]phenyl]thiazol-2-yl]-2-(3,4-dimethoxyphenyl)acetamide

ID: ALA4645093

Chembl Id: CHEMBL4645093

PubChem CID: 156017756

Max Phase: Preclinical

Molecular Formula: C34H40N4O4S

Molecular Weight: 600.79

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1ccc(CC(=O)Nc2ncc(-c3ccc(OCCCCN4CCN(Cc5ccccc5)CC4)cc3)s2)cc1OC

Standard InChI:  InChI=1S/C34H40N4O4S/c1-40-30-15-10-27(22-31(30)41-2)23-33(39)36-34-35-24-32(43-34)28-11-13-29(14-12-28)42-21-7-6-16-37-17-19-38(20-18-37)25-26-8-4-3-5-9-26/h3-5,8-15,22,24H,6-7,16-21,23,25H2,1-2H3,(H,35,36,39)

Standard InChI Key:  VEZTVGKHBFQQNH-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4645093

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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: 600.79

Molecular Weight (Monoisotopic): 600.2770

AlogP: 5.99

#Rotatable Bonds: 14

Polar Surface Area: 76.16

Molecular Species: NEUTRAL

HBA: 8

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 8.45

CX Basic pKa: 7.79

CX LogP: 4.98

CX LogD: 4.71

Aromatic Rings: 4

Heavy Atoms: 43

QED Weighted: 0.18

Np Likeness Score: -1.30

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