ID: ALA5178277

Max Phase: Preclinical

Molecular Formula: C56H72FN11O9S

Molecular Weight: 1094.32

Representations

Canonical SMILES:  CC(=O)c1c(C)c2cnc(Nc3ccc(N4CCN(CCOCCOCCOc5cc(-c6scnc6C)ccc5CNC(=O)[C@H]5C[C@H](O)CN5C(=O)[C@@H](NC(=O)C5(F)CC5)C(C)(C)C)CC4)cn3)nc2n(C2CCCC2)c1=O

Standard InChI:  InChI=1S/C56H72FN11O9S/c1-34-42-31-60-54(64-49(42)68(39-9-7-8-10-39)51(72)46(34)36(3)69)62-45-14-13-40(30-58-45)66-19-17-65(18-20-66)21-22-75-23-24-76-25-26-77-44-27-37(47-35(2)61-33-78-47)11-12-38(44)29-59-50(71)43-28-41(70)32-67(43)52(73)48(55(4,5)6)63-53(74)56(57)15-16-56/h11-14,27,30-31,33,39,41,43,48,70H,7-10,15-26,28-29,32H2,1-6H3,(H,59,71)(H,63,74)(H,58,60,62,64)/t41-,43+,48+/m0/s1

Standard InChI Key:  WYPMPGWHIPETEB-RZTBGPBMSA-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: 1094.32

Molecular Weight (Monoisotopic): 1093.5219

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. Zeng S, Huang W, Zheng X, Liyan Cheng, Zhang Z, Wang J, Shen Z..  (2021)  Proteolysis targeting chimera (PROTAC) in drug discovery paradigm: Recent progress and future challenges.,  210  [PMID:33160761] [10.1016/j.ejmech.2020.112981]

Source

Source(1):

• Scientific Literature