ID: ALA5271463

Max Phase: Preclinical

Molecular Formula: C56H67N5O8S2

Molecular Weight: 1002.31

Representations

Canonical SMILES:  CCN(CCCCCCCC(=O)NC(C(=O)N1C[C@@H](O)C[C@@H]1C(=O)N[C@H](C)c1ccc(-c2scnc2C)cc1)C(C)(C)C)CCOc1ccc(C(=O)c2c(-c3ccc(O)cc3)sc3cc(O)ccc23)cc1

Standard InChI:  InChI=1S/C56H67N5O8S2/c1-7-60(29-30-69-44-25-20-38(21-26-44)50(66)49-45-27-24-42(63)32-47(45)71-52(49)40-18-22-41(62)23-19-40)28-12-10-8-9-11-13-48(65)59-53(56(4,5)6)55(68)61-33-43(64)31-46(61)54(67)58-35(2)37-14-16-39(17-15-37)51-36(3)57-34-70-51/h14-27,32,34-35,43,46,53,62-64H,7-13,28-31,33H2,1-6H3,(H,58,67)(H,59,65)/t35-,43+,46-,53?/m1/s1

Standard InChI Key:  FIPBCTVJSYVOLS-PQCJVEOSSA-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: 1002.31

Molecular Weight (Monoisotopic): 1001.4431

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. Li D, Yu D, Li Y, Yang R..  (2022)  A bibliometric analysis of PROTAC from 2001 to 2021.,  244  [PMID:36274273] [10.1016/j.ejmech.2022.114838]

Source

Source(1):

• Scientific Literature