6-(cyclopropanecarbonylamino)-4-[2-methoxy-3-[5-(2,2,2-trifluoro-1-hydroxy-1-methyl-ethyl)pyrimidin-2-yl]anilino]-N-(trideuteriomethyl)pyridazine-3-carboxamide

ID: ALA4777175

PubChem CID: 162643883

Max Phase: Preclinical

Molecular Formula: C24H24F3N7O4

Molecular Weight: 531.50

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  [2H]C([2H])([2H])NC(=O)c1nnc(NC(=O)C2CC2)cc1Nc1cccc(-c2ncc(C(C)(O)C(F)(F)F)cn2)c1OC

Standard InChI:  InChI=1S/C24H24F3N7O4/c1-23(37,24(25,26)27)13-10-29-20(30-11-13)14-5-4-6-15(19(14)38-3)31-16-9-17(32-21(35)12-7-8-12)33-34-18(16)22(36)28-2/h4-6,9-12,37H,7-8H2,1-3H3,(H,28,36)(H2,31,32,33,35)/i2D3

Standard InChI Key:  CPPQJXUUHRZJSG-BMSJAHLVSA-N

Molfile:  

 
     RDKit          2D

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    2.2700  -18.6592    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2051  -15.8015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.4970  -15.4003    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    7.8875  -12.1192    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0
  2  3  1  0
  3  4  2  0
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  5  6  2  0
  6  1  1  0
  1  7  1  0
  7  8  2  0
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  6 10  1  0
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 12 13  1  0
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 15 16  2  0
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 17 18  1  0
  4 19  1  0
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 20 21  1  0
 20 22  2  0
 23 21  1  0
 24 23  1  0
 21 24  1  0
  9 25  1  0
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 25 27  1  0
 25 28  1  0
 29 30  2  0
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 31 32  2  0
 32 33  1  0
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 34 29  1  0
 15 29  1  0
 32 35  1  0
 35 36  1  0
 36 37  1  0
 36 38  1  0
 36 39  1  0
 35 40  1  0
 35 41  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: 531.50

Molecular Weight (Monoisotopic): 531.1842

AlogP: 3.16

#Rotatable Bonds: 8

Polar Surface Area: 151.25

Molecular Species: NEUTRAL

HBA: 9

HBD: 4

#RO5 Violations: 1

HBA (Lipinski): 11

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 10.29

CX Basic pKa: 3.35

CX LogP: 2.91

CX LogD: 2.91

Aromatic Rings: 3

Heavy Atoms: 38

QED Weighted: 0.34

Np Likeness Score: -1.04

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