ID: ALA5271470

Max Phase: Preclinical

Molecular Formula: C58H62F3N9O6S2

Molecular Weight: 1102.32

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(c6ccc(C#N)c(C(F)(F)F)c6)C(=O)C5(C)C)cc4)CC3)CC2)c2ccc(-c3scnc3C)cc2)C(C)C)on1

Standard InChI:  InChI=1S/C58H62F3N9O6S2/c1-34(2)51(49-27-35(3)65-76-49)54(74)68-32-45(71)29-48(68)53(73)64-47(39-11-13-40(14-12-39)52-36(4)63-33-78-52)30-50(72)67-25-21-42(22-26-67)66-23-19-38(20-24-66)8-7-37-9-16-43(17-10-37)70-56(77)69(55(75)57(70,5)6)44-18-15-41(31-62)46(28-44)58(59,60)61/h9-18,27-28,33-34,38,42,45,47-48,51,71H,19-26,29-30,32H2,1-6H3,(H,64,73)/t45-,47+,48+,51-/m1/s1

Standard InChI Key:  GUBNYKHHDKQDQF-CIFRGWANSA-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: 1102.32

Molecular Weight (Monoisotopic): 1101.4217

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