ID: ALA5279956

Max Phase: Preclinical

Molecular Formula: C55H71N11O8S

Molecular Weight: 1046.31

Representations

Canonical SMILES:  CNC(=O)c1cnc(Nc2ccc(C(=O)NCCCCCCCCCCC(=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/C55H71N11O8S/c1-34-48(75-33-62-34)36-22-20-35(21-23-36)29-61-53(72)43-27-38(67)32-66(43)54(73)49(55(2,3)4)65-46(68)19-14-12-10-8-9-11-13-15-26-58-50(69)37-24-25-44(59-30-37)64-45-28-42(40(31-60-45)52(71)57-6)63-41-18-16-17-39(47(41)74-7)51(70)56-5/h16-18,20-25,28,30-31,33,38,43,49,67H,8-15,19,26-27,29,32H2,1-7H3,(H,56,70)(H,57,71)(H,58,69)(H,61,72)(H,65,68)(H2,59,60,63,64)/t38-,43+,49-/m1/s1

Standard InChI Key:  NOPUXIMWCRCBEF-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: 1046.31

Molecular Weight (Monoisotopic): 1045.5208

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