3-tert-butyl-1-(6-ethoxynaphthalen-2-yl)imidazo[1,5-a]pyrazin-8-amine

ID: ALA4781903

PubChem CID: 53345248

Max Phase: Preclinical

Molecular Formula: C22H24N4O

Molecular Weight: 360.46

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCOc1ccc2cc(-c3nc(C(C)(C)C)n4ccnc(N)c34)ccc2c1

Standard InChI:  InChI=1S/C22H24N4O/c1-5-27-17-9-8-14-12-16(7-6-15(14)13-17)18-19-20(23)24-10-11-26(19)21(25-18)22(2,3)4/h6-13H,5H2,1-4H3,(H2,23,24)

Standard InChI Key:  SORJWXKYZACWJA-UHFFFAOYSA-N

Molfile:  

 
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    7.2555  -10.4020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9703  -10.8148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9685   -9.1619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.1102   -9.5641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1419  -11.0733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5875  -10.4625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.7322  -11.7894    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9261  -11.6167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3766  -12.2251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6278  -13.0096    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4339  -13.1824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.5701  -12.0512    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.9621  -10.9838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4496  -11.6493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2946  -10.2288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7829  -10.9830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5421   -9.1623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8278   -9.5750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1132   -9.1626    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:

   

   ALA4781903

   3-Tert-butyl-1-(6-ethoxynaphthalen-2-yl)imidazo[1,5-a]pyrazin-8-amine

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: 360.46

Molecular Weight (Monoisotopic): 360.1950

AlogP: 4.83

#Rotatable Bonds: 3

Polar Surface Area: 65.44

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 5.63

CX LogP: 4.10

CX LogD: 4.10

Aromatic Rings: 4

Heavy Atoms: 27

QED Weighted: 0.57

Np Likeness Score: -0.84

References

1. Riches A,Hart CJS,Trenholme KR,Skinner-Adams TS.  (2020)  Anti-Giardia Drug Discovery: Current Status and Gut Feelings.,  63  (22.0): [PMID:32869995] [10.1021/acs.jmedchem.0c00910]

Source

Source(1):

• Scientific Literature