ID: ALA4544893

Max Phase: Preclinical

Molecular Formula: C58H80ClN11O8S2

Molecular Weight: 1158.93

Molecule Type: Unknown

Representations

Canonical SMILES:  Cc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(N2CCN(CCCCCCOCCOCCOCCCCCC(=O)N[C@H](C(=O)N3C[C@H](O)C[C@H]3C(=O)NCc3ccc(-c4scnc4C)cc3)C(C)(C)C)CC2)n1

Standard InChI:  InChI=1S/C58H80ClN11O8S2/c1-39-15-14-16-45(59)51(39)67-55(74)47-36-61-57(80-47)65-48-34-49(64-41(3)63-48)69-25-23-68(24-26-69)22-11-7-8-12-27-76-29-31-78-32-30-77-28-13-9-10-17-50(72)66-53(58(4,5)6)56(75)70-37-44(71)33-46(70)54(73)60-35-42-18-20-43(21-19-42)52-40(2)62-38-79-52/h14-16,18-21,34,36,38,44,46,53,71H,7-13,17,22-33,35,37H2,1-6H3,(H,60,73)(H,66,72)(H,67,74)(H,61,63,64,65)/t44-,46+,53-/m1/s1

Standard InChI Key:  MQXNKLLRIGGEOE-NJZQEGHZSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 1158.93

Molecular Weight (Monoisotopic): 1157.5321

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. Edmondson SD, Yang B, Fallan C..  (2019)  Proteolysis targeting chimeras (PROTACs) in 'beyond rule-of-five' chemical space: Recent progress and future challenges.,  29  (13): [PMID:31047748] [10.1016/j.bmcl.2019.04.030]

2. Zhao Q, Ren C, Liu L, Chen J, Shao Y, Sun N, Sun R, Kong Y, Ding X, Zhang X, Xu Y, Yang B, Yin Q, Yang X, Jiang B..  (2019)  Discovery of SIAIS178 as an Effective BCR-ABL Degrader by Recruiting Von Hippel-Lindau (VHL) E3 Ubiquitin Ligase.,  62  (20): [PMID:31539241] [10.1021/acs.jmedchem.9b01264]

3. Kargbo RB..  (2020)  Breakthrough in Degradation of BCR-ABL Fusion Protein for the Treatment of Cancer.,  11  (12.0): [PMID:33335652] [10.1021/acsmedchemlett.0c00587]

Source

Source(1):

• Scientific Literature