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

ID: ALA4638435

Chembl Id: CHEMBL4638435

PubChem CID: 156011412

Max Phase: Preclinical

Molecular Formula: C27H33N3O5S

Molecular Weight: 511.64

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1cc(CC(=O)Nc2ncc(-c3ccc(OCCCN4CCCC4)cc3)s2)cc(OC)c1OC

Standard InChI:  InChI=1S/C27H33N3O5S/c1-32-22-15-19(16-23(33-2)26(22)34-3)17-25(31)29-27-28-18-24(36-27)20-7-9-21(10-8-20)35-14-6-13-30-11-4-5-12-30/h7-10,15-16,18H,4-6,11-14,17H2,1-3H3,(H,28,29,31)

Standard InChI Key:  DBYQCROTGBAKKT-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4638435

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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: 511.64

Molecular Weight (Monoisotopic): 511.2141

AlogP: 4.88

#Rotatable Bonds: 12

Polar Surface Area: 82.15

Molecular Species: BASE

HBA: 8

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 7.95

CX Basic pKa: 9.39

CX LogP: 2.60

CX LogD: 2.00

Aromatic Rings: 3

Heavy Atoms: 36

QED Weighted: 0.35

Np Likeness Score: -1.24

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