ID: ALA5270922

Max Phase: Preclinical

Molecular Formula: C29H30ClN7O5

Molecular Weight: 592.06

Representations

Canonical SMILES:  [2H]C([2H])([2H])NC(=O)c1nnc(NC(=O)C2CC2)cc1Nc1cccc(C(=O)Nc2ccc(N3CCCCC3=O)c(Cl)c2)c1OC

Standard InChI:  InChI=1S/C29H30ClN7O5/c1-31-29(41)25-21(15-23(35-36-25)34-27(39)16-9-10-16)33-20-7-5-6-18(26(20)42-2)28(40)32-17-11-12-22(19(30)14-17)37-13-4-3-8-24(37)38/h5-7,11-12,14-16H,3-4,8-10,13H2,1-2H3,(H,31,41)(H,32,40)(H2,33,34,35,39)/i1D3

Standard InChI Key:  ADPYKSLQPAASEF-FIBGUPNXSA-N

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

Properties

Molecular Weight: 592.06

Molecular Weight (Monoisotopic): 591.1997

AlogP: 4.36

#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: 3.90

CX LogD: 3.90

Aromatic Rings: 3

Heavy Atoms: 42

QED Weighted: 0.29

Np Likeness Score: -1.55

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