2-methyl-5-(6-((1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)pyridazin-3-yl)-1H-indole

ID: ALA1083616

PubChem CID: 46891588

Max Phase: Preclinical

Molecular Formula: C19H21N5

Molecular Weight: 319.41

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1cc2cc(-c3ccc(N4C[C@@H]5C[C@H]4CN5C)nn3)ccc2[nH]1

Standard InChI:  InChI=1S/C19H21N5/c1-12-7-14-8-13(3-4-17(14)20-12)18-5-6-19(22-21-18)24-11-15-9-16(24)10-23(15)2/h3-8,15-16,20H,9-11H2,1-2H3/t15-,16-/m0/s1

Standard InChI Key:  PVRYQEGJMHZJRA-HOTGVXAUSA-N

Molfile:  

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    6.4029  -25.8328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8086  -25.1299    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4029  -24.4200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.8413  -24.4222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.5825  -25.2668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5825  -23.6005    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   10.4902  -25.8516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7291  -25.1360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3165  -25.8523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8702  -26.4661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6252  -26.1292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5379  -25.3071    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3415  -26.5418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

Alternative Forms

1. Parent:

   

   ALA1083616

   2-methyl-5-(6-((1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)pyridazin-3-yl)-1H-indole

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: 319.41

Molecular Weight (Monoisotopic): 319.1797

AlogP: 2.83

#Rotatable Bonds: 2

Polar Surface Area: 48.05

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 7.69

CX LogP: 2.66

CX LogD: 2.20

Aromatic Rings: 3

Heavy Atoms: 24

QED Weighted: 0.79

Np Likeness Score: -1.04

References

1. Li T, Bunnelle WH, Ryther KB, Anderson DJ, Malysz J, Helfrich R, Grønlien JH, Håkerud M, Peters D, Schrimpf MR, Gopalakrishnan M, Ji J..  (2010)  Syntheses and structure-activity relationship (SAR) studies of 2,5-diazabicyclo[2.2.1]heptanes as novel alpha7 neuronal nicotinic receptor (NNR) ligands.,  20  (12): [PMID:20472430] [10.1016/j.bmcl.2010.04.105]

Source

Source(1):

• Scientific Literature