6-(cyclopropanecarbonylamino)-4-[2-methoxy-3-(4-methoxypyrimidin-2-yl)anilino]-N-(trideuteriomethyl)pyridazine-3-carboxamide

ID: ALA4776752

PubChem CID: 157028757

Max Phase: Preclinical

Molecular Formula: C22H23N7O4

Molecular Weight: 449.47

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  [2H]C([2H])([2H])NC(=O)c1nnc(NC(=O)C2CC2)cc1Nc1cccc(-c2nccc(OC)n2)c1OC

Standard InChI:  InChI=1S/C22H23N7O4/c1-23-22(31)18-15(11-16(28-29-18)26-21(30)12-7-8-12)25-14-6-4-5-13(19(14)33-3)20-24-10-9-17(27-20)32-2/h4-6,9-12H,7-8H2,1-3H3,(H,23,31)(H2,25,26,28,30)/i1D3

Standard InChI Key:  XRWVUYRJQUAYSL-FIBGUPNXSA-N

Molfile:  

 
     RDKit          2D

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   36.3955  -15.1327    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   37.1035  -15.5417    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   37.8132  -15.1323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   39.2273  -14.3128    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   40.3481  -16.2414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.7556  -15.5330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.2734  -13.9051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.5658  -14.3139    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   34.2732  -13.0879    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   33.5626  -13.4960    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   38.4977  -10.6383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.2044  -10.2257    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   39.1994   -9.4093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   37.7896  -10.2371    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   39.9046   -8.9964    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   40.6148   -9.4008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
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  4 19  1  0
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 20 22  2  0
 23 21  1  0
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  9 25  1  0
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M  ISO  3  26   2  27   2  28   2
M  END

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: 449.47

Molecular Weight (Monoisotopic): 449.1812

AlogP: 2.40

#Rotatable Bonds: 8

Polar Surface Area: 140.25

Molecular Species: NEUTRAL

HBA: 9

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 11

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 11.09

CX Basic pKa: 3.73

CX LogP: 2.93

CX LogD: 2.93

Aromatic Rings: 3

Heavy Atoms: 33

QED Weighted: 0.47

Np Likeness Score: -1.36

References

1. Liu C,Lin J,Langevine C,Smith D,Li J,Tokarski JS,Khan J,Ruzanov M,Strnad J,Zupa-Fernandez A,Cheng L,Gillooly KM,Shuster D,Zhang Y,Thankappan A,McIntyre KW,Chaudhry C,Elzinga PA,Chiney M,Chimalakonda A,Lombardo LJ,Macor JE,Carter PH,Burke JR,Weinstein DS.  (2021)  Discovery of BMS-986202: A Clinical Tyk2 Inhibitor that Binds to Tyk2 JH2.,  64  (1.0): [PMID:33370104] [10.1021/acs.jmedchem.0c01698]

Source

Source(1):

• Scientific Literature