ID: ALA5273482

Max Phase: Preclinical

Molecular Formula: C54H64F4N8O6S2

Molecular Weight: 1061.28

Representations

Canonical SMILES:  Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCCCCCCCCCCNC(=O)c2ccc(N3C(=S)N(c4ccc(C#N)c(C(F)(F)F)c4)C(=O)C3(C)C)cc2F)C(C)(C)C)cc1

Standard InChI:  InChI=1S/C54H64F4N8O6S2/c1-33-45(74-32-62-33)35-19-17-34(18-20-35)30-61-48(70)43-28-39(67)31-64(43)49(71)46(52(2,3)4)63-44(68)16-14-12-10-8-7-9-11-13-15-25-60-47(69)40-24-23-38(27-42(40)55)66-51(73)65(50(72)53(66,5)6)37-22-21-36(29-59)41(26-37)54(56,57)58/h17-24,26-27,32,39,43,46,67H,7-16,25,28,30-31H2,1-6H3,(H,60,69)(H,61,70)(H,63,68)/t39-,43+,46-/m1/s1

Standard InChI Key:  YLEYRJVYSVNVMW-ILGHAVELSA-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: 1061.28

Molecular Weight (Monoisotopic): 1060.4326

AlogP:

#Rotatable Bonds:

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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