ID: ALA5286401

Max Phase: Preclinical

Molecular Formula: C58H61F3N10O6S2

Molecular Weight: 1115.32

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(N5C(=S)N(c6cnc(C#N)c(C(F)(F)F)c6)C(=O)C56CCC6)cc4)CC3)CC2)c2ccc(-c3scnc3C)cc2)C(C)C)on1

Standard InChI:  InChI=1S/C58H61F3N10O6S2/c1-34(2)51(49-26-35(3)66-77-49)54(75)69-32-44(72)28-48(69)53(74)65-46(39-10-12-40(13-11-39)52-36(4)64-33-79-52)29-50(73)68-24-18-41(19-25-68)67-22-16-38(17-23-67)7-6-37-8-14-42(15-9-37)71-56(78)70(55(76)57(71)20-5-21-57)43-27-45(58(59,60)61)47(30-62)63-31-43/h8-15,26-27,31,33-34,38,41,44,46,48,51,72H,5,16-25,28-29,32H2,1-4H3,(H,65,74)/t44-,46+,48+,51-/m1/s1

Standard InChI Key:  ALWGZTAGCPHDFO-YUWVYYDQSA-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: 1115.32

Molecular Weight (Monoisotopic): 1114.4169

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