ID: ALA5268546

Max Phase: Preclinical

Molecular Formula: C57H61F3N10O5S2

Molecular Weight: 1087.31

Representations

Canonical SMILES:  Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCCN2CCN(c3ccc(C#Cc4ccc(N5C(=S)N(c6ccc(C#N)c(C(F)(F)F)c6)C(=O)C5(C)C)cc4)cn3)CC2)C(C)(C)C)cc1

Standard InChI:  InChI=1S/C57H61F3N10O5S2/c1-35(39-15-17-40(18-16-39)49-36(2)63-34-77-49)64-51(73)46-30-44(71)33-68(46)52(74)50(55(3,4)5)65-48(72)9-8-24-66-25-27-67(28-26-66)47-23-14-38(32-62-47)11-10-37-12-20-42(21-13-37)70-54(76)69(53(75)56(70,6)7)43-22-19-41(31-61)45(29-43)57(58,59)60/h12-23,29,32,34-35,44,46,50,71H,8-9,24-28,30,33H2,1-7H3,(H,64,73)(H,65,72)/t35-,44+,46-,50+/m0/s1

Standard InChI Key:  UESVUNITXHBXAZ-RIZNWJGOSA-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: 1087.31

Molecular Weight (Monoisotopic): 1086.4220

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