ID: ALA5266102

Max Phase: Preclinical

Molecular Formula: C54H69N11O8S

Molecular Weight: 1032.28

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(C(=O)NC)c1OC

Standard InChI:  InChI=1S/C54H69N11O8S/c1-33-47(74-32-61-33)35-21-19-34(20-22-35)28-60-52(71)42-26-37(66)31-65(42)53(72)48(54(2,3)4)64-45(67)18-13-11-9-8-10-12-14-25-57-49(68)36-23-24-43(58-29-36)63-44-27-41(39(30-59-44)51(70)56-6)62-40-17-15-16-38(46(40)73-7)50(69)55-5/h15-17,19-24,27,29-30,32,37,42,48,66H,8-14,18,25-26,28,31H2,1-7H3,(H,55,69)(H,56,70)(H,57,68)(H,60,71)(H,64,67)(H2,58,59,62,63)/t37-,42+,48-/m1/s1

Standard InChI Key:  GGLGXBGGASXSIW-GPPJZCFZSA-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: 1032.28

Molecular Weight (Monoisotopic): 1031.5051

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