3-Nitro-4-[[3-(4-pyridyl)-1H-indazol-5-yl]amino]benzonitrile

ID: ALA5182980

Chembl Id: CHEMBL5182980

PubChem CID: 166551432

Max Phase: Preclinical

Molecular Formula: C19H12N6O2

Molecular Weight: 356.35

Names and Identifiers

Canonical SMILES:  N#Cc1ccc(Nc2ccc3[nH]nc(-c4ccncc4)c3c2)c([N+](=O)[O-])c1

Standard InChI:  InChI=1S/C19H12N6O2/c20-11-12-1-3-17(18(9-12)25(26)27)22-14-2-4-16-15(10-14)19(24-23-16)13-5-7-21-8-6-13/h1-10,22H,(H,23,24)

Standard InChI Key:  GSPRDGGZFQZUBY-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5182980

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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: 356.35

Molecular Weight (Monoisotopic): 356.1022

AlogP: 4.15

#Rotatable Bonds: 4

Polar Surface Area: 120.53

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.48

CX Basic pKa: 3.95

CX LogP: 4.65

CX LogD: 4.65

Aromatic Rings: 4

Heavy Atoms: 27

QED Weighted: 0.42

Np Likeness Score: -1.98

References

1. Leśniak RK, Nichols RJ, Schonemann M, Zhao J, Gajera CR, Fitch WL, Lam G, Nguyen KC, Smith M, Montine TJ..  (2022)  Discovery of G2019S-Selective Leucine Rich Repeat Protein Kinase 2 inhibitors with in vivo efficacy.,  229  [PMID:34992038] [10.1016/j.ejmech.2021.114080]

Source

Source(1):

• Scientific Literature