ID: ALA5266272

Max Phase: Preclinical

Molecular Formula: C59H77N9O11S3

Molecular Weight: 1184.52

Representations

Canonical SMILES:  Cc1ncsc1-c1ccc(C(C)NC(=O)C2CC(O)CN2C(=O)C(NC(=O)COCCOCCOCCOCCNC(=O)c2ccc(CN3CCN(S(=O)(=O)c4ccc(NC(=S)NCc5ccccc5)cc4)CC3)cc2)C(C)(C)C)cc1

Standard InChI:  InChI=1S/C59H77N9O11S3/c1-41(45-15-17-46(18-16-45)53-42(2)62-40-81-53)63-56(72)51-35-49(69)38-68(51)57(73)54(59(3,4)5)65-52(70)39-79-34-33-78-32-31-77-30-29-76-28-23-60-55(71)47-13-11-44(12-14-47)37-66-24-26-67(27-25-66)82(74,75)50-21-19-48(20-22-50)64-58(80)61-36-43-9-7-6-8-10-43/h6-22,40-41,49,51,54,69H,23-39H2,1-5H3,(H,60,71)(H,63,72)(H,65,70)(H2,61,64,80)

Standard InChI Key:  WPFQGYZXJAHAAW-UHFFFAOYSA-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: 1184.52

Molecular Weight (Monoisotopic): 1183.4905

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. Sun D, Zhang J, Dong G, He S, Sheng C..  (2022)  Blocking Non-enzymatic Functions by PROTAC-Mediated Targeted Protein Degradation.,  65  (21.0): [PMID:36306471] [10.1021/acs.jmedchem.2c01159]

Source

Source(1):

• Scientific Literature