3-{4-[({5-((2,3-Dihydro-1H-inden-6-yloxy)methyl)-1,3,4-thiadiazol-2-yl}carbonyl)amino]phenyl}propanoic acid

ID: ALA4215103

Chembl Id: CHEMBL4215103

PubChem CID: 145972304

Max Phase: Preclinical

Molecular Formula: C22H21N3O4S

Molecular Weight: 423.49

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(O)CCc1ccc(NC(=O)c2nnc(COc3ccc4c(c3)CCC4)s2)cc1

Standard InChI:  InChI=1S/C22H21N3O4S/c26-20(27)11-6-14-4-8-17(9-5-14)23-21(28)22-25-24-19(30-22)13-29-18-10-7-15-2-1-3-16(15)12-18/h4-5,7-10,12H,1-3,6,11,13H2,(H,23,28)(H,26,27)

Standard InChI Key:  WDABPWIOAQKGNE-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4215103

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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: 423.49

Molecular Weight (Monoisotopic): 423.1253

AlogP: 3.88

#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: 3.95

CX LogD: 0.67

Aromatic Rings: 3

Heavy Atoms: 30

QED Weighted: 0.57

Np Likeness Score: -1.32

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