ID: ALA5273232

Max Phase: Preclinical

Molecular Formula: C56H63F4N9O7S2

Molecular Weight: 1114.30

Representations

Canonical SMILES:  Cc1cc([C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)N[C@@H](CC(=O)NCCCCCCCCCNC(=O)c2ccc(N3C(=S)N(c4ccc(C#N)c(C(F)(F)F)c4)C(=O)C3(C)C)cc2F)c2ccc(-c3sncc3C)cc2)C(C)C)on1

Standard InChI:  InChI=1S/C56H63F4N9O7S2/c1-32(2)48(46-24-34(4)66-76-46)52(74)67-31-40(70)27-45(67)51(73)65-44(35-14-16-36(17-15-35)49-33(3)30-64-78-49)28-47(71)62-22-12-10-8-7-9-11-13-23-63-50(72)41-21-20-39(26-43(41)57)69-54(77)68(53(75)55(69,5)6)38-19-18-37(29-61)42(25-38)56(58,59)60/h14-21,24-26,30,32,40,44-45,48,70H,7-13,22-23,27-28,31H2,1-6H3,(H,62,71)(H,63,72)(H,65,73)/t40-,44+,45+,48-/m1/s1

Standard InChI Key:  LROLSKBKPOALOI-XUTPHSDNSA-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: 1114.30

Molecular Weight (Monoisotopic): 1113.4228

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