6-(cyclopropanecarbonylamino)-4-[3-[5-(dimethylcarbamoyl)pyrazin-2-yl]-2-methoxy-anilino]-N-(trideuteriomethyl)pyridazine-3-carboxamide

ID: ALA4777528

PubChem CID: 157028762

Max Phase: Preclinical

Molecular Formula: C24H26N8O4

Molecular Weight: 490.52

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  [2H]C([2H])([2H])NC(=O)c1nnc(NC(=O)C2CC2)cc1Nc1cccc(-c2cnc(C(=O)N(C)C)cn2)c1OC

Standard InChI:  InChI=1S/C24H26N8O4/c1-25-23(34)20-16(10-19(30-31-20)29-22(33)13-8-9-13)28-15-7-5-6-14(21(15)36-4)17-11-27-18(12-26-17)24(35)32(2)3/h5-7,10-13H,8-9H2,1-4H3,(H,25,34)(H2,28,29,30,33)/i1D3

Standard InChI Key:  NRRHFYJBAOEEEP-FIBGUPNXSA-N

Molfile:  

 
     RDKit          2D

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   39.3341   -8.0421    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   40.0421   -8.4511    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   40.7518   -8.0417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.7489   -7.2190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.0403   -6.8138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.6274   -6.8142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.6272   -5.9970    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   37.9198   -7.2230    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   40.0276   -4.3692    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   41.4601   -8.4492    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   42.1659   -7.2223    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   43.2867   -9.1508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   37.2120   -6.8145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.5044   -7.2233    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   37.2118   -5.9973    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   36.5012   -6.4055    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   41.4363   -3.5477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.1430   -3.1351    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   42.1380   -2.3187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.4271   -1.9139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.7197   -2.3315    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   40.7282   -3.1466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.4182   -1.0963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.1227   -0.6822    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   40.7073   -0.6933    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   42.8336   -1.0852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.1163    0.1350    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
  4  5  1  0
  5  6  2  0
  6  1  1  0
  1  7  1  0
  7  8  2  0
  7  9  1  0
  6 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
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 15 16  2  0
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 17 18  1  0
  4 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  2  0
 23 21  1  0
 24 23  1  0
 21 24  1  0
  9 25  1  0
 25 26  1  0
 25 27  1  0
 25 28  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
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 34 29  1  0
 15 29  1  0
 35 36  1  0
 35 37  2  0
 32 35  1  0
 36 38  1  0
 36 39  1  0
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: 490.52

Molecular Weight (Monoisotopic): 490.2077

AlogP: 2.10

#Rotatable Bonds: 8

Polar Surface Area: 151.33

Molecular Species: NEUTRAL

HBA: 9

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 12

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 11.09

CX Basic pKa: 3.35

CX LogP: 1.71

CX LogD: 1.71

Aromatic Rings: 3

Heavy Atoms: 36

QED Weighted: 0.43

Np Likeness Score: -1.33

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