3-(1-(1H-benzo[d]imidazol-2-yl)-5-hydroxy-3-methyl-1H-pyrazol-4-yl)isobenzofuran-1(3H)-one

ID: ALA1999446

Chembl Id: CHEMBL1999446

Cas Number: 944776-37-8

PubChem CID: 2960108

Max Phase: Preclinical

Molecular Formula: C19H14N4O3

Molecular Weight: 346.35

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1nn(-c2nc3ccccc3[nH]2)c(O)c1C1OC(=O)c2ccccc21

Standard InChI:  InChI=1S/C19H14N4O3/c1-10-15(16-11-6-2-3-7-12(11)18(25)26-16)17(24)23(22-10)19-20-13-8-4-5-9-14(13)21-19/h2-9,16,24H,1H3,(H,20,21)

Standard InChI Key:  JRMYHMGBFVARON-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1999446

   3-[1-(1H-benzimidazol-2-yl)-5-hydroxy-3-methyl-1H-pyrazol-4-yl]-2-benzofuran-1(3H)-one

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: 346.35

Molecular Weight (Monoisotopic): 346.1066

AlogP: 3.02

#Rotatable Bonds: 2

Polar Surface Area: 93.03

Molecular Species: ACID

HBA: 6

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 4.51

CX Basic pKa: 4.11

CX LogP: 2.88

CX LogD: 1.75

Aromatic Rings: 4

Heavy Atoms: 26

QED Weighted: 0.54

Np Likeness Score: -0.73

References

1. Sintim HO, Mikek CG, Wang M, Sooreshjani MA..  (2019)  Interrupting cyclic dinucleotide-cGAS-STING axis with small molecules.,  10  (12): [PMID:32206239] [10.1039/C8MD00555A]

2. Zhao J, Xiao R, Zeng R, He E, Zhang A..  (2022)  Small molecules targeting cGAS-STING pathway for autoimmune disease.,  238  [PMID:35635952] [10.1016/j.ejmech.2022.114480]

Source

Source(1):

• Scientific Literature