ID: ALA5286224

Max Phase: Preclinical

Molecular Formula: C53H67N11O8S

Molecular Weight: 1018.25

Representations

Canonical SMILES:  CNC(=O)c1cnc(Nc2ccc(C(=O)NCCCCCCCCC(=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/C53H67N11O8S/c1-32-46(73-31-60-32)34-20-18-33(19-21-34)27-59-51(70)41-25-36(65)30-64(41)52(71)47(53(2,3)4)63-44(66)17-12-10-8-9-11-13-24-56-48(67)35-22-23-42(57-28-35)62-43-26-40(38(29-58-43)50(69)55-6)61-39-16-14-15-37(45(39)72-7)49(68)54-5/h14-16,18-23,26,28-29,31,36,41,47,65H,8-13,17,24-25,27,30H2,1-7H3,(H,54,68)(H,55,69)(H,56,67)(H,59,70)(H,63,66)(H2,57,58,61,62)/t36-,41+,47-/m1/s1

Standard InChI Key:  AGZHDUORDMWLKH-FGUOTCRGSA-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: 1018.25

Molecular Weight (Monoisotopic): 1017.4895

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