ID: ALA5268125

Max Phase: Preclinical

Molecular Formula: C52H60F4N8O6S2

Molecular Weight: 1033.23

Representations

Canonical SMILES:  Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCCCCCCCCNC(=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/C52H60F4N8O6S2/c1-31-43(72-30-60-31)33-17-15-32(16-18-33)28-59-46(68)41-26-37(65)29-62(41)47(69)44(50(2,3)4)61-42(66)14-12-10-8-7-9-11-13-23-58-45(67)38-22-21-36(25-40(38)53)64-49(71)63(48(70)51(64,5)6)35-20-19-34(27-57)39(24-35)52(54,55)56/h15-22,24-25,30,37,41,44,65H,7-14,23,26,28-29H2,1-6H3,(H,58,67)(H,59,68)(H,61,66)/t37-,41+,44-/m1/s1

Standard InChI Key:  HBTUNEMDIYFWQW-ZKAWRXRFSA-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: 1033.23

Molecular Weight (Monoisotopic): 1032.4013

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