ID: ALA5277030

Max Phase: Preclinical

Molecular Formula: C55H69ClN10O9S2

Molecular Weight: 1113.80

Representations

Canonical SMILES:  CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc(C(=O)c2cccc(OCC(=O)NCCOCCOCCOCCNC(=O)C[C@@H]3N=C(c4ccc(Cl)cc4)c4c(sc(C)c4C)-n4c(C)nnc43)c2)cs1)C1CCCCC1

Standard InChI:  InChI=1S/C55H69ClN10O9S2/c1-33-35(3)77-55-47(33)48(38-16-18-40(56)19-17-38)60-42(51-64-63-36(4)66(51)55)30-45(67)58-20-23-72-25-27-74-28-26-73-24-21-59-46(68)31-75-41-14-9-13-39(29-41)50(69)43-32-76-53(61-43)44-15-10-22-65(44)54(71)49(37-11-7-6-8-12-37)62-52(70)34(2)57-5/h9,13-14,16-19,29,32,34,37,42,44,49,57H,6-8,10-12,15,20-28,30-31H2,1-5H3,(H,58,67)(H,59,68)(H,62,70)/t34-,42-,44-,49-/m0/s1

Standard InChI Key:  RSHMXSZBIKMVOR-AAUIKALUSA-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: 1113.80

Molecular Weight (Monoisotopic): 1112.4379

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