ID: ALA5266826

Max Phase: Preclinical

Molecular Formula: C52H67ClN10O8S2

Molecular Weight: 1059.76

Representations

Canonical SMILES:  CC1=C(C)C2C(c3ccc(Cl)cc3)=N[C@@H](CC(=O)NCCOCCOCCNC(=O)CCCC(=O)N[C@H](C(=O)N3C[C@H](O)C[C@H]3C(=O)NCc3ccc(-c4scnc4C)cc3)C(C)(C)C)c3nnc(C)n3C2S1

Standard InChI:  InChI=1S/C52H67ClN10O8S2/c1-30-32(3)73-51-44(30)45(35-15-17-37(53)18-16-35)58-39(48-61-60-33(4)63(48)51)26-43(67)55-20-22-71-24-23-70-21-19-54-41(65)9-8-10-42(66)59-47(52(5,6)7)50(69)62-28-38(64)25-40(62)49(68)56-27-34-11-13-36(14-12-34)46-31(2)57-29-72-46/h11-18,29,38-40,44,47,51,64H,8-10,19-28H2,1-7H3,(H,54,65)(H,55,67)(H,56,68)(H,59,66)/t38-,39+,40+,44?,47-,51?/m1/s1

Standard InChI Key:  DMNMSXNNFYIVIV-VAYHUQQPSA-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: 1059.76

Molecular Weight (Monoisotopic): 1058.4273

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. Xu H, Kurohara T, Ohoka N, Tsuji G, Inoue T, Naito M, Demizu Y..  (2023)  Development of versatile solid-phase methods for syntheses of PROTACs with diverse E3 ligands.,  86  [PMID:37126968] [10.1016/j.bmc.2023.117293]

Source

Source(1):

• Scientific Literature