ID: ALA5286476

Max Phase: Preclinical

Molecular Formula: C55H57F3N8O5S2

Molecular Weight: 1031.24

Representations

Canonical SMILES:  Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCCCCCc2ccc(C#Cc3ccc(N4C(=S)N(c5ccc(C#N)c(C(F)(F)F)c5)C(=O)C4(C)C)cc3)cn2)C(C)(C)C)cc1

Standard InChI:  InChI=1S/C55H57F3N8O5S2/c1-34-47(73-33-62-34)38-20-15-37(16-21-38)31-61-49(69)45-28-43(67)32-64(45)50(70)48(53(2,3)4)63-46(68)12-10-8-7-9-11-40-23-17-36(30-60-40)14-13-35-18-24-41(25-19-35)66-52(72)65(51(71)54(66,5)6)42-26-22-39(29-59)44(27-42)55(56,57)58/h15-27,30,33,43,45,48,67H,7-12,28,31-32H2,1-6H3,(H,61,69)(H,63,68)/t43-,45+,48-/m1/s1

Standard InChI Key:  DQQBASHTDJWTOF-FHGSKKDFSA-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: 1031.24

Molecular Weight (Monoisotopic): 1030.3845

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