ID: ALA5284095

Max Phase: Preclinical

Molecular Formula: C55H69N13O7S

Molecular Weight: 1056.31

Representations

Canonical SMILES:  CNC(=O)c1cnc(Nc2ccc(C(=O)NCCCCCCCCCC(=O)N[C@H](C(=O)N3C[C@H](O)C[C@H]3C(=O)NCc3ccc(-c4scnc4C)cc3)C(C)(C)C)cn2)cc1Nc1cccc(-c2ncn(C)n2)c1OC

Standard InChI:  InChI=1S/C55H69N13O7S/c1-34-48(76-33-62-34)36-21-19-35(20-22-36)28-60-53(73)43-26-38(69)31-68(43)54(74)49(55(2,3)4)65-46(70)18-13-11-9-8-10-12-14-25-57-51(71)37-23-24-44(58-29-37)64-45-27-42(40(30-59-45)52(72)56-5)63-41-17-15-16-39(47(41)75-7)50-61-32-67(6)66-50/h15-17,19-24,27,29-30,32-33,38,43,49,69H,8-14,18,25-26,28,31H2,1-7H3,(H,56,72)(H,57,71)(H,60,73)(H,65,70)(H2,58,59,63,64)/t38-,43+,49-/m1/s1

Standard InChI Key:  ZQBPERKIXUCCNQ-DXGZDBETSA-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: 1056.31

Molecular Weight (Monoisotopic): 1055.5164

AlogP:

#Rotatable Bonds:

Polar Surface Area:

Molecular Species:

HBA:

HBD:

#RO5 Violations:

HBA (Lipinski):

HBD (Lipinski):

#RO5 Violations (Lipinski):

CX Acidic pKa:

CX Basic pKa:

CX LogP:

CX LogD:

Aromatic Rings:

Heavy Atoms:

QED Weighted:

Np Likeness Score:

References

1. Kato JY, Korenaga S, Iwakura M..  (2023)  Discovery of a potent and subtype-selective TYK2 degrader based on an allosteric TYK2 inhibitor.,  79  [PMID:36414177] [10.1016/j.bmcl.2022.129083]

Source

Source(1):

• Scientific Literature