ID: ALA5274307

Max Phase: Preclinical

Molecular Formula: C57H80N8O14S2

Molecular Weight: 1165.44

Representations

Canonical SMILES:  Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)COCCOCCOCCOCCOCCOC(=O)N[C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)NCc2ccc(-c3scnc3C)cc2)C(C)(C)C)C(C)(C)C)cc1

Standard InChI:  InChI=1S/C57H80N8O14S2/c1-36-47(80-34-60-36)40-13-9-38(10-14-40)29-58-51(69)44-27-42(66)31-64(44)53(71)49(56(3,4)5)62-46(68)33-78-24-23-76-20-19-74-17-18-75-21-22-77-25-26-79-55(73)63-50(57(6,7)8)54(72)65-32-43(67)28-45(65)52(70)59-30-39-11-15-41(16-12-39)48-37(2)61-35-81-48/h9-16,34-35,42-45,49-50,66-67H,17-33H2,1-8H3,(H,58,69)(H,59,70)(H,62,68)(H,63,73)/t42-,43-,44+,45+,49-,50-/m1/s1

Standard InChI Key:  RBXRNYWJBSBHDG-UVGSMQMLSA-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: 1165.44

Molecular Weight (Monoisotopic): 1164.5235

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. Yan J, Li T, Miao Z, Wang P, Sheng C, Zhuang C..  (2022)  Homobivalent, Trivalent, and Covalent PROTACs: Emerging Strategies for Protein Degradation.,  65  (13.0): [PMID:35763424] [10.1021/acs.jmedchem.2c00728]

Source

Source(1):

• Scientific Literature