ID: ALA5275760

Max Phase: Preclinical

Molecular Formula: C50H61N11O8S

Molecular Weight: 976.17

Representations

Canonical SMILES:  CNC(=O)c1cnc(Nc2ccc(C(=O)NCCCCCC(=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/C50H61N11O8S/c1-29-43(70-28-57-29)31-17-15-30(16-18-31)24-56-48(67)38-22-33(62)27-61(38)49(68)44(50(2,3)4)60-41(63)14-9-8-10-21-53-45(64)32-19-20-39(54-25-32)59-40-23-37(35(26-55-40)47(66)52-6)58-36-13-11-12-34(42(36)69-7)46(65)51-5/h11-13,15-20,23,25-26,28,33,38,44,62H,8-10,14,21-22,24,27H2,1-7H3,(H,51,65)(H,52,66)(H,53,64)(H,56,67)(H,60,63)(H2,54,55,58,59)/t33-,38+,44-/m1/s1

Standard InChI Key:  BVJHAIOLDQOOKY-VSPJSQPSSA-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: 976.17

Molecular Weight (Monoisotopic): 975.4425

AlogP: 5.22

#Rotatable Bonds: 20

Polar Surface Area: 258.00

Molecular Species: NEUTRAL

HBA: 14

HBD: 8

#RO5 Violations: 4

HBA (Lipinski): 19

HBD (Lipinski): 8

#RO5 Violations (Lipinski): 4

CX Acidic pKa: 12.03

CX Basic pKa: 5.64

CX LogP: 3.76

CX LogD: 3.75

Aromatic Rings: 5

Heavy Atoms: 70

QED Weighted: 0.05

Np Likeness Score: -0.68

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