3-{4-[({5-[(2,4-Dimethylphenoxy)methyl]-1,3,4-thiadiazol-2-yl}carbonyl)amino]phenyl}propanoic acid

ID: ALA4217530

Chembl Id: CHEMBL4217530

PubChem CID: 145973781

Max Phase: Preclinical

Molecular Formula: C21H21N3O4S

Molecular Weight: 411.48

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1ccc(OCc2nnc(C(=O)Nc3ccc(CCC(=O)O)cc3)s2)c(C)c1

Standard InChI:  InChI=1S/C21H21N3O4S/c1-13-3-9-17(14(2)11-13)28-12-18-23-24-21(29-18)20(27)22-16-7-4-15(5-8-16)6-10-19(25)26/h3-5,7-9,11H,6,10,12H2,1-2H3,(H,22,27)(H,25,26)

Standard InChI Key:  IRHRGOXWUAKECK-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4217530

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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: 411.48

Molecular Weight (Monoisotopic): 411.1253

AlogP: 4.00

#Rotatable Bonds: 8

Polar Surface Area: 101.41

Molecular Species: ACID

HBA: 6

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 3.77

CX Basic pKa: ┄

CX LogP: 3.97

CX LogD: 0.69

Aromatic Rings: 3

Heavy Atoms: 29

QED Weighted: 0.58

Np Likeness Score: -1.49

References

1. Krasavin M, Lukin A, Bakholdina A, Zhurilo N, Onopchenko O, Borysko P, Zozulya S, Moore D, Tikhonova IG..  (2017)  Continued SAR exploration of 1,2,4-thiadiazole-containing scaffolds in the design of free fatty acid receptor 1 (GPR40) agonists.,  140  [PMID:28938138] [10.1016/j.ejmech.2017.09.019]

Source

Source(1):

• Scientific Literature