ID: ALA5272029

Max Phase: Preclinical

Molecular Formula: C60H62F3N11O6S2

Molecular Weight: 1154.35

Representations

Canonical SMILES:  Cc1cc([C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)N[C@@H](CC(=O)NCCCN2CCN(c3ccc(C#Cc4ccc(N5C(=S)N(c6ccc(C#N)c(C(F)(F)F)c6)C(=O)C5(C)C)cc4)cn3)CC2)c2ccc(-c3sncc3C)cc2)C(C)C)on1

Standard InChI:  InChI=1S/C60H62F3N11O6S2/c1-36(2)53(50-28-38(4)69-80-50)56(78)72-35-46(75)30-49(72)55(77)68-48(41-13-15-42(16-14-41)54-37(3)33-67-82-54)31-52(76)65-22-7-23-70-24-26-71(27-25-70)51-21-12-40(34-66-51)9-8-39-10-18-44(19-11-39)74-58(81)73(57(79)59(74,5)6)45-20-17-43(32-64)47(29-45)60(61,62)63/h10-21,28-29,33-34,36,46,48-49,53,75H,7,22-27,30-31,35H2,1-6H3,(H,65,76)(H,68,77)/t46-,48+,49+,53-/m1/s1

Standard InChI Key:  YMKQUXFSWVZULN-TWPSXJLCSA-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: 1154.35

Molecular Weight (Monoisotopic): 1153.4278

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