ID: ALA5285164

Max Phase: Preclinical

Molecular Formula: C54H55F3N10O5S2

Molecular Weight: 1045.23

Representations

Canonical SMILES:  Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)N2CCN(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/C54H55F3N10O5S2/c1-32(36-13-15-37(16-14-36)45-33(2)60-31-74-45)61-47(69)43-27-41(68)30-65(43)48(70)46(52(3,4)5)62-50(72)64-24-22-63(23-25-64)44-21-12-35(29-59-44)9-8-34-10-18-39(19-11-34)67-51(73)66(49(71)53(67,6)7)40-20-17-38(28-58)42(26-40)54(55,56)57/h10-21,26,29,31-32,41,43,46,68H,22-25,27,30H2,1-7H3,(H,61,69)(H,62,72)/t32-,41+,43-,46+/m0/s1

Standard InChI Key:  DZDNEYFUVBHXKM-GNXBVMDESA-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: 1045.23

Molecular Weight (Monoisotopic): 1044.3750

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