2-(3,5-dichloro-4-(4-cyclobutyl-5-oxo-4,5-dihydro-1H-pyrrolo[3,2-b]pyridin-1-yl)phenyl)-3,5-dioxo-2,3,4,5-tetrahydro-1,2,4-triazine-6-carbonitrile

ID: ALA5281631

Chembl Id: CHEMBL5281631

Max Phase: Preclinical

Molecular Formula: C21H14Cl2N6O3

Molecular Weight: 469.29

Names and Identifiers

Canonical SMILES:  N#Cc1nn(-c2cc(Cl)c(-n3ccc4c3ccc(=O)n4C3CCC3)c(Cl)c2)c(=O)[nH]c1=O

Standard InChI:  InChI=1S/C21H14Cl2N6O3/c22-13-8-12(29-21(32)25-20(31)15(10-24)26-29)9-14(23)19(13)27-7-6-17-16(27)4-5-18(30)28(17)11-2-1-3-11/h4-9,11H,1-3H2,(H,25,31,32)

Standard InChI Key:  WCSJJORVBKHALX-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5281631

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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: 469.29

Molecular Weight (Monoisotopic): 468.0504

AlogP: 2.93

#Rotatable Bonds: 3

Polar Surface Area: 118.47

Molecular Species: ACID

HBA: 8

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 9

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 5.65

CX Basic pKa: ┄

CX LogP: 3.69

CX LogD: 2.14

Aromatic Rings: 4

Heavy Atoms: 32

QED Weighted: 0.50

Np Likeness Score: -1.30

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