ID: ALA5268229

Max Phase: Preclinical

Molecular Formula: C51H58F4N8O6S2

Molecular Weight: 1019.20

Representations

Canonical SMILES:  Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCCCCCCCNC(=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/C51H58F4N8O6S2/c1-30-42(71-29-59-30)32-16-14-31(15-17-32)27-58-45(67)40-25-36(64)28-61(40)46(68)43(49(2,3)4)60-41(65)13-11-9-7-8-10-12-22-57-44(66)37-21-20-35(24-39(37)52)63-48(70)62(47(69)50(63,5)6)34-19-18-33(26-56)38(23-34)51(53,54)55/h14-21,23-24,29,36,40,43,64H,7-13,22,25,27-28H2,1-6H3,(H,57,66)(H,58,67)(H,60,65)/t36-,40+,43-/m1/s1

Standard InChI Key:  SVTIVBBIZFCGJI-QIWIAYTASA-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: 1019.20

Molecular Weight (Monoisotopic): 1018.3857

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:

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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