ID: ALA5281512

Max Phase: Preclinical

Molecular Formula: C57H63F3N8O9S2

Molecular Weight: 1125.31

Representations

Canonical SMILES:  Cc1cc([C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)N[C@@H](CC(=O)N2CCC(N3CCC(C#Cc4ccc(S(=O)(=O)CC(C)(O)C(=O)Nc5ccc(C#N)c(C(F)(F)F)c5)cc4)CC3)CC2)c2ccc(-c3scnc3C)cc2)C(C)C)on1

Standard InChI:  InChI=1S/C57H63F3N8O9S2/c1-34(2)51(49-26-35(3)65-77-49)54(72)68-31-44(69)28-48(68)53(71)64-47(39-10-12-40(13-11-39)52-36(4)62-33-78-52)29-50(70)67-24-20-43(21-25-67)66-22-18-38(19-23-66)7-6-37-8-16-45(17-9-37)79(75,76)32-56(5,74)55(73)63-42-15-14-41(30-61)46(27-42)57(58,59)60/h8-17,26-27,33-34,38,43-44,47-48,51,69,74H,18-25,28-29,31-32H2,1-5H3,(H,63,73)(H,64,71)/t44-,47+,48+,51-,56?/m1/s1

Standard InChI Key:  OKLNKTKBPMAPHD-FXLGHHPSSA-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: 1125.31

Molecular Weight (Monoisotopic): 1124.4112

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. Han X, Wang C, Qin C, Xiang W, Fernandez-Salas E, Yang CY, Wang M, Zhao L, Xu T, Chinnaswamy K, Delproposto J, Stuckey J, Wang S..  (2019)  Discovery of ARD-69 as a Highly Potent Proteolysis Targeting Chimera (PROTAC) Degrader of Androgen Receptor (AR) for the Treatment of Prostate Cancer.,  62  (2): [PMID:30629437] [10.1021/acs.jmedchem.8b01631]

Source

Source(1):

• Scientific Literature