ID: ALA5269164

Max Phase: Preclinical

Molecular Formula: C27H27N9O4

Molecular Weight: 541.57

Representations

Canonical SMILES:  [2H]C([2H])([2H])NC(=O)c1nnc(NC(=O)C2CC2)cc1Nc1cccc(C(=O)Nc2ccc(-c3ncn(C)n3)cc2)c1OC

Standard InChI:  InChI=1S/C27H27N9O4/c1-28-27(39)22-20(13-21(33-34-22)32-25(37)16-7-8-16)31-19-6-4-5-18(23(19)40-3)26(38)30-17-11-9-15(10-12-17)24-29-14-36(2)35-24/h4-6,9-14,16H,7-8H2,1-3H3,(H,28,39)(H,30,38)(H2,31,32,33,37)/i1D3

Standard InChI Key:  IFNGVEQYOCEYBH-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: 541.57

Molecular Weight (Monoisotopic): 541.2186

AlogP: 2.98

#Rotatable Bonds: 9

Polar Surface Area: 165.05

Molecular Species: NEUTRAL

HBA: 10

HBD: 4

#RO5 Violations: 1

HBA (Lipinski): 13

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 11.09

CX Basic pKa: 3.35

CX LogP: 3.16

CX LogD: 3.16

Aromatic Rings: 4

Heavy Atoms: 40

QED Weighted: 0.25

Np Likeness Score: -1.46

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