6-(cyclopropanecarbonylamino)-4-[2-methoxy-3-[[4-(2-oxoazepan-1-yl)phenyl]carbamoyl]anilino]-N-(trideuteriomethyl)pyridazine-3-carboxamide

ID: ALA5281991

Max Phase: Preclinical

Molecular Formula: C30H33N7O5

Molecular Weight: 571.64

Names and Identifiers

Canonical SMILES:  [2H]C([2H])([2H])NC(=O)c1nnc(NC(=O)C2CC2)cc1Nc1cccc(C(=O)Nc2ccc(N3CCCCCC3=O)cc2)c1OC

Standard InChI:  InChI=1S/C30H33N7O5/c1-31-30(41)26-23(17-24(35-36-26)34-28(39)18-10-11-18)33-22-8-6-7-21(27(22)42-2)29(40)32-19-12-14-20(15-13-19)37-16-5-3-4-9-25(37)38/h6-8,12-15,17-18H,3-5,9-11,16H2,1-2H3,(H,31,41)(H,32,40)(H2,33,34,35,39)/i1D3

Standard InChI Key:  HVTACIRGJKNAEZ-FIBGUPNXSA-N

Molfile:  

 
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M  ISO  3  36   2  37   2  38   2
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: 571.64

Molecular Weight (Monoisotopic): 571.2543

AlogP: 4.10

#Rotatable Bonds: 9

Polar Surface Area: 154.65

Molecular Species: NEUTRAL

HBA: 8

HBD: 4

#RO5 Violations: 1

HBA (Lipinski): 12

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 11.09

CX Basic pKa: 3.35

CX LogP: 3.74

CX LogD: 3.74

Aromatic Rings: 3

Heavy Atoms: 42

QED Weighted: 0.30

Np Likeness Score: -1.43

References

1. Liu F, Wang B, Liu Y, Shi W, Hu Z, Chang X, Tang X, Zhang Y, Xu H, He Y..  (2023)  Design, synthesis and biological evaluation of novel N-(methyl-d₃) pyridazine-3-carboxamide derivatives as TYK2 inhibitors.,  86  [PMID:36907336] [10.1016/j.bmcl.2023.129235]

Source

Source(1):

• Scientific Literature