ID: ALA5285638

Max Phase: Preclinical

Molecular Formula: C56H73N11O8S

Molecular Weight: 1060.34

Representations

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

Standard InChI:  InChI=1S/C56H73N11O8S/c1-35-49(76-34-63-35)37-23-21-36(22-24-37)30-62-54(73)44-28-39(68)33-67(44)55(74)50(56(2,3)4)66-47(69)20-15-13-11-9-8-10-12-14-16-27-59-51(70)38-25-26-45(60-31-38)65-46-29-43(41(32-61-46)53(72)58-6)64-42-19-17-18-40(48(42)75-7)52(71)57-5/h17-19,21-26,29,31-32,34,39,44,50,68H,8-16,20,27-28,30,33H2,1-7H3,(H,57,71)(H,58,72)(H,59,70)(H,62,73)(H,66,69)(H2,60,61,64,65)/t39-,44+,50-/m1/s1

Standard InChI Key:  SKIMAGPXSOBTEV-MLENZQCQSA-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: 1060.34

Molecular Weight (Monoisotopic): 1059.5364

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