ID: ALA5280043

Max Phase: Preclinical

Molecular Formula: C58H63F3N10O5S2

Molecular Weight: 1101.33

Representations

Canonical SMILES:  Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCCCN2CCN(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/C58H63F3N10O5S2/c1-36(40-16-18-41(19-17-40)50-37(2)64-35-78-50)65-52(74)47-31-45(72)34-69(47)53(75)51(56(3,4)5)66-49(73)10-8-9-25-67-26-28-68(29-27-67)48-24-15-39(33-63-48)12-11-38-13-21-43(22-14-38)71-55(77)70(54(76)57(71,6)7)44-23-20-42(32-62)46(30-44)58(59,60)61/h13-24,30,33,35-36,45,47,51,72H,8-10,25-29,31,34H2,1-7H3,(H,65,74)(H,66,73)/t36-,45+,47-,51+/m0/s1

Standard InChI Key:  IFIQPRCRTBSGCW-OWEXABFXSA-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: 1101.33

Molecular Weight (Monoisotopic): 1100.4376

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