1-(5-acetyl-4-methylthiazol-2-yl)-3-(4-methoxybenzyl)urea

ID: ALA3747661

Chembl Id: CHEMBL3747661

PubChem CID: 127040286

Max Phase: Preclinical

Molecular Formula: C15H17N3O3S

Molecular Weight: 319.39

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccc(CNC(=O)Nc2nc(C)c(C(C)=O)s2)cc1

Standard InChI:  InChI=1S/C15H17N3O3S/c1-9-13(10(2)19)22-15(17-9)18-14(20)16-8-11-4-6-12(21-3)7-5-11/h4-7H,8H2,1-3H3,(H2,16,17,18,20)

Standard InChI Key:  WIOFZLMIWUBUJO-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3747661

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 319.39

Molecular Weight (Monoisotopic): 319.0991

AlogP: 2.98

#Rotatable Bonds: 5

Polar Surface Area: 80.32

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 7.75

CX Basic pKa: ┄

CX LogP: 1.83

CX LogD: 1.68

Aromatic Rings: 2

Heavy Atoms: 22

QED Weighted: 0.83

Np Likeness Score: -2.01

References

1. Maqbool M, Mobashir M, Hoda N..  (2016)  Pivotal role of glycogen synthase kinase-3: A therapeutic target for Alzheimer's disease.,  107  [PMID:26562543] [10.1016/j.ejmech.2015.10.018]

2. Sebastián-Pérez V, Manoli MT, Pérez DI, Gil C, Mellado E, Martínez A, Espeso EA, Campillo NE..  (2016)  New applications for known drugs: Human glycogen synthase kinase 3 inhibitors as modulators of Aspergillus fumigatus growth.,  116  [PMID:27131621] [10.1016/j.ejmech.2016.03.035]

Source

Source(1):

• Scientific Literature