ID: ALA4444549

Max Phase: Preclinical

Molecular Formula: C53H68ClN9O8S2

Molecular Weight: 1058.77

Molecule Type: Unknown

Representations

Canonical SMILES:  CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc(C(=O)c2cccc(OCCOCCOCCOCCNC(=O)C[C@@H]3N=C(c4ccc(Cl)cc4)c4c(sc(C)c4C)N4C(C)=NNC34)c2)cs1)C1CCCCC1

Standard InChI:  InChI=1S/C53H68ClN9O8S2/c1-32-34(3)73-53-45(32)46(37-16-18-39(54)19-17-37)57-41(49-61-60-35(4)63(49)53)30-44(64)56-20-22-68-23-24-69-25-26-70-27-28-71-40-14-9-13-38(29-40)48(65)42-31-72-51(58-42)43-15-10-21-62(43)52(67)47(36-11-7-6-8-12-36)59-50(66)33(2)55-5/h9,13-14,16-19,29,31,33,36,41,43,47,49,55,61H,6-8,10-12,15,20-28,30H2,1-5H3,(H,56,64)(H,59,66)/t33-,41-,43-,47-,49?/m0/s1

Standard InChI Key:  LRFKNOWFORFKBP-OSVSJEOJSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 1058.77

Molecular Weight (Monoisotopic): 1057.4321

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. Edmondson SD, Yang B, Fallan C..  (2019)  Proteolysis targeting chimeras (PROTACs) in 'beyond rule-of-five' chemical space: Recent progress and future challenges.,  29  (13): [PMID:31047748] [10.1016/j.bmcl.2019.04.030]

Source

Source(1):

• Scientific Literature