7-Bromo-3,6-dimethyl-1-(pyridin-2-yl)-6,7-dihydro-1H-indazol-4(5H)-one

ID: ALA4777405

Chembl Id: CHEMBL4777405

PubChem CID: 162642967

Max Phase: Preclinical

Molecular Formula: C14H14BrN3O

Molecular Weight: 320.19

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1nn(-c2ccccn2)c2c1C(=O)CC(C)C2Br

Standard InChI:  InChI=1S/C14H14BrN3O/c1-8-7-10(19)12-9(2)17-18(14(12)13(8)15)11-5-3-4-6-16-11/h3-6,8,13H,7H2,1-2H3

Standard InChI Key:  NNSABVCGYBNBQX-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4777405

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 320.19

Molecular Weight (Monoisotopic): 319.0320

AlogP: 3.23

#Rotatable Bonds: 1

Polar Surface Area: 47.78

Molecular Species: NEUTRAL

HBA: 4

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 1.41

CX LogP: 2.47

CX LogD: 2.47

Aromatic Rings: 2

Heavy Atoms: 19

QED Weighted: 0.76

Np Likeness Score: -0.91

References

1. Lee JC,Hong KH,Becker A,Tash JS,Schönbrunn E,Georg GI.  (2021)  Tetrahydroindazole inhibitors of CDK2/cyclin complexes.,  214  [PMID:33550184] [10.1016/j.ejmech.2021.113232]

2. Lee JC,Hong KH,Becker A,Tash JS,Schönbrunn E,Georg GI.  (2021)  Tetrahydroindazole inhibitors of CDK2/cyclin complexes.,  214  [PMID:33550184] [10.1016/j.ejmech.2021.113232]

Source

Source(1):

• Scientific Literature