ID: ALA5273242

Max Phase: Preclinical

Molecular Formula: C56H59F3N10O5S2

Molecular Weight: 1073.28

Representations

Canonical SMILES:  Cc1ncsc1-c1ccc(CNC(=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/C56H59F3N10O5S2/c1-35-48(76-34-63-35)39-16-11-38(12-17-39)32-62-50(72)45-29-43(70)33-67(45)51(73)49(54(2,3)4)64-47(71)8-7-23-65-24-26-66(27-25-65)46-22-15-37(31-61-46)10-9-36-13-19-41(20-14-36)69-53(75)68(52(74)55(69,5)6)42-21-18-40(30-60)44(28-42)56(57,58)59/h11-22,28,31,34,43,45,49,70H,7-8,23-27,29,32-33H2,1-6H3,(H,62,72)(H,64,71)/t43-,45+,49-/m1/s1

Standard InChI Key:  LUQBLTDGOLZKCA-SSEBIXAFSA-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: 1073.28

Molecular Weight (Monoisotopic): 1072.4063

AlogP:

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Molecular Species:

HBA:

HBD:

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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