ID: ALA5279780

Max Phase: Preclinical

Molecular Formula: C50H56F4N8O6S2

Molecular Weight: 1005.17

Representations

Canonical SMILES:  Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCCCCCCNC(=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/C50H56F4N8O6S2/c1-29-41(70-28-58-29)31-15-13-30(14-16-31)26-57-44(66)39-24-35(63)27-60(39)45(67)42(48(2,3)4)59-40(64)12-10-8-7-9-11-21-56-43(65)36-20-19-34(23-38(36)51)62-47(69)61(46(68)49(62,5)6)33-18-17-32(25-55)37(22-33)50(52,53)54/h13-20,22-23,28,35,39,42,63H,7-12,21,24,26-27H2,1-6H3,(H,56,65)(H,57,66)(H,59,64)/t35-,39+,42-/m1/s1

Standard InChI Key:  UNTJCJBQCSZSDR-DCFQOXSYSA-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: 1005.17

Molecular Weight (Monoisotopic): 1004.3700

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