ID: ALA5291007

Max Phase: Preclinical

Molecular Formula: C29H27N7O4

Molecular Weight: 537.58

Representations

Canonical SMILES:  [2H]C([2H])([2H])NC(=O)c1nnc(NC(=O)C2CC2)cc1Nc1cccc(C(=O)Nc2ccc(-c3cccnc3)cc2)c1OC

Standard InChI:  InChI=1S/C29H27N7O4/c1-30-29(39)25-23(15-24(35-36-25)34-27(37)18-8-9-18)33-22-7-3-6-21(26(22)40-2)28(38)32-20-12-10-17(11-13-20)19-5-4-14-31-16-19/h3-7,10-16,18H,8-9H2,1-2H3,(H,30,39)(H,32,38)(H2,33,34,35,37)/i1D3

Standard InChI Key:  BNVUPTWLCPAJAP-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: 537.58

Molecular Weight (Monoisotopic): 537.2125

AlogP: 4.25

#Rotatable Bonds: 9

Polar Surface Area: 147.23

Molecular Species: NEUTRAL

HBA: 8

HBD: 4

#RO5 Violations: 1

HBA (Lipinski): 11

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 11.09

CX Basic pKa: 4.73

CX LogP: 3.95

CX LogD: 3.95

Aromatic Rings: 4

Heavy Atoms: 40

QED Weighted: 0.25

Np Likeness Score: -1.34

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