3-amino-6-(4-((4-(methyl-11C)piperazin-1-yl)sulfonyl)phenyl)-N-(pyridin-3-yl)pyrazine-2-carboxamide

ID: ALA5176600

PubChem CID: 168274123

Max Phase: Preclinical

Molecular Formula: C21H23N7O3S

Molecular Weight: 453.53

Names and Identifiers

Canonical SMILES:  [11CH3]N1CCN(S(=O)(=O)c2ccc(-c3cnc(N)c(C(=O)Nc4cccnc4)n3)cc2)CC1

Standard InChI:  InChI=1S/C21H23N7O3S/c1-27-9-11-28(12-10-27)32(30,31)17-6-4-15(5-7-17)18-14-24-20(22)19(26-18)21(29)25-16-3-2-8-23-13-16/h2-8,13-14H,9-12H2,1H3,(H2,22,24)(H,25,29)/i1-1

Standard InChI Key:  FHCSBLWRGCOVPT-BJUDXGSMSA-N

Molfile:  

 
     RDKit          2D

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    0.8273    2.0894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6542   -0.7696    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3060   -0.7696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5429   -1.4833    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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 27 32  1  0
M  ISO  1  22  11
M  END

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: 453.53

Molecular Weight (Monoisotopic): 453.1583

AlogP: 1.31

#Rotatable Bonds: 5

Polar Surface Area: 134.41

Molecular Species: NEUTRAL

HBA: 8

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 10

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 6.01

CX LogP: 1.15

CX LogD: 1.13

Aromatic Rings: 3

Heavy Atoms: 32

QED Weighted: 0.59

Np Likeness Score: -1.83

References

1. Chen Z, Haider A, Chen J, Xiao Z, Gobbi L, Honer M, Grether U, Arnold SE, Josephson L, Liang SH..  (2021)  The Repertoire of Small-Molecule PET Probes for Neuroinflammation Imaging: Challenges and Opportunities beyond TSPO.,  64  (24.0): [PMID:34905377] [10.1021/acs.jmedchem.1c01571]

Source

Source(1):

• Scientific Literature