ID: ALA5282858

Max Phase: Preclinical

Molecular Formula: C58H61N5O9S2

Molecular Weight: 1036.29

Representations

Canonical SMILES:  Cc1ncsc1-c1ccc([C@@H](C)NC(=O)[C@H]2C[C@H](O)CN2C(=O)[C@H](NC(=O)CCCCOc2ccc(CCNC(=O)c3ccc(C(=O)c4c(-c5ccc(O)cc5)sc5cc(O)ccc45)cc3)cc2)C(C)(C)C)cc1

Standard InChI:  InChI=1S/C58H61N5O9S2/c1-34(37-11-15-39(16-12-37)52-35(2)60-33-73-52)61-56(70)47-30-44(66)32-63(47)57(71)54(58(3,4)5)62-49(67)8-6-7-29-72-45-24-9-36(10-25-45)27-28-59-55(69)41-17-13-38(14-18-41)51(68)50-46-26-23-43(65)31-48(46)74-53(50)40-19-21-42(64)22-20-40/h9-26,31,33-34,44,47,54,64-66H,6-8,27-30,32H2,1-5H3,(H,59,69)(H,61,70)(H,62,67)/t34-,44+,47-,54+/m1/s1

Standard InChI Key:  VXEYUCNJDJXFGM-BHIKCKJPSA-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: 1036.29

Molecular Weight (Monoisotopic): 1035.3911

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