2-(3,5-dichloro-4-(4-cyclopentyl-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: ALA5284123

Chembl Id: CHEMBL5284123

Max Phase: Preclinical

Molecular Formula: C22H16Cl2N6O3

Molecular Weight: 483.32

Names and Identifiers

Canonical SMILES:  N#Cc1nn(-c2cc(Cl)c(-n3ccc4c3ccc(=O)n4C3CCCC3)c(Cl)c2)c(=O)[nH]c1=O

Standard InChI:  InChI=1S/C22H16Cl2N6O3/c23-14-9-13(30-22(33)26-21(32)16(11-25)27-30)10-15(24)20(14)28-8-7-18-17(28)5-6-19(31)29(18)12-3-1-2-4-12/h5-10,12H,1-4H2,(H,26,32,33)

Standard InChI Key:  RNYMDCBBWIXDEQ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5284123

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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: 483.32

Molecular Weight (Monoisotopic): 482.0661

AlogP: 3.32

#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: 4.13

CX LogD: 2.59

Aromatic Rings: 4

Heavy Atoms: 33

QED Weighted: 0.48

Np Likeness Score: -1.27

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