3-((3,5-dichloro-4-(4-isopropyl-5-oxo-4,5-dihydro-1H-pyrrolo[3,2-b]pyridin-1-yl)phenyl)amino)-3-oxopropanoic acid

ID: ALA5269031

Chembl Id: CHEMBL5269031

Max Phase: Preclinical

Molecular Formula: C19H17Cl2N3O4

Molecular Weight: 422.27

Names and Identifiers

Canonical SMILES:  CC(C)n1c(=O)ccc2c1ccn2-c1c(Cl)cc(NC(=O)CC(=O)O)cc1Cl

Standard InChI:  InChI=1S/C19H17Cl2N3O4/c1-10(2)24-15-5-6-23(14(15)3-4-17(24)26)19-12(20)7-11(8-13(19)21)22-16(25)9-18(27)28/h3-8,10H,9H2,1-2H3,(H,22,25)(H,27,28)

Standard InChI Key:  CLTUTZGDSOQRBK-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5269031

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 422.27

Molecular Weight (Monoisotopic): 421.0596

AlogP: 4.09

#Rotatable Bonds: 5

Polar Surface Area: 93.33

Molecular Species: ACID

HBA: 5

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 3.52

CX Basic pKa: ┄

CX LogP: 3.45

CX LogD: 0.09

Aromatic Rings: 3

Heavy Atoms: 28

QED Weighted: 0.61

Np Likeness Score: -1.06

References

1. Hu L, Gu Y, Liang J, Ning M, Yang J, Zhang Y, Qu H, Yang Y, Leng Y, Zhou B..  (2023)  Discovery of Highly Potent and Selective Thyroid Hormone Receptor β Agonists for the Treatment of Nonalcoholic Steatohepatitis.,  66  (5): [PMID:36799411] [10.1021/acs.jmedchem.2c01669]

Source

Source(1):

• Scientific Literature