1-methyl-N-((1R,3r,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-1H-indazole-3-carboxamide

ID: ALA4225797

Chembl Id: CHEMBL4225797

Max Phase: Preclinical

Molecular Formula: C17H22N4O

Molecular Weight: 298.39

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CN1[C@@H]2CC[C@H]1C[C@@H](NC(=O)c1nn(C)c3ccccc13)C2

Standard InChI:  InChI=1S/C17H22N4O/c1-20-12-7-8-13(20)10-11(9-12)18-17(22)16-14-5-3-4-6-15(14)21(2)19-16/h3-6,11-13H,7-10H2,1-2H3,(H,18,22)/t11-,12+,13-

Standard InChI Key:  DDHAJFBBJWHSBR-CLLJXQQHSA-N

Alternative Forms

1. Parent:

   

   ALA4225797

   ---

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: 298.39

Molecular Weight (Monoisotopic): 298.1794

AlogP: 1.93

#Rotatable Bonds: 2

Polar Surface Area: 50.16

Molecular Species: BASE

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 9.13

CX LogP: 1.43

CX LogD: -0.30

Aromatic Rings: 2

Heavy Atoms: 22

QED Weighted: 0.92

Np Likeness Score: -1.12

References

1. Sparling BA, DiMauro EF..  (2017)  Progress in the discovery of small molecule modulators of the Cys-loop superfamily receptors.,  27  (15): [PMID:28606760] [10.1016/j.bmcl.2017.04.073]

Source

Source(1):

• Scientific Literature