ID: ALA4642168

Max Phase: Preclinical

Molecular Formula: C49H61ClN10O9S

Molecular Weight: 1001.61

Molecule Type: Unknown

Representations

Canonical SMILES:  Cc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(N2CCN(CCCCCCOCCOCCOCCCCCC(=O)Nc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)CC2)n1

Standard InChI:  InChI=1S/C49H61ClN10O9S/c1-32-12-10-14-35(50)44(32)57-46(64)38-31-51-49(70-38)55-39-30-40(53-33(2)52-39)59-22-20-58(21-23-59)19-7-3-4-8-24-67-26-28-69-29-27-68-25-9-5-6-16-41(61)54-36-15-11-13-34-43(36)48(66)60(47(34)65)37-17-18-42(62)56-45(37)63/h10-15,30-31,37H,3-9,16-29H2,1-2H3,(H,54,61)(H,57,64)(H,56,62,63)(H,51,52,53,55)

Standard InChI Key:  JBMSSKLUVBBAHN-UHFFFAOYSA-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: 1001.61

Molecular Weight (Monoisotopic): 1000.4032

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. Yang Y, Gao H, Sun X, Sun Y, Qiu Y, Weng Q, Rao Y..  (2020)  Global PROTAC Toolbox for Degrading BCR-ABL Overcomes Drug-Resistant Mutants and Adverse Effects.,  63  (15): [PMID:32657579] [10.1021/acs.jmedchem.0c00967]

2. 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]

3. Yin L,Hu Q.  (2020)  Chimera induced protein degradation: PROTACs and beyond.,  206  [PMID:32890974] [10.1016/j.ejmech.2020.112494]

4. Liu H, Ding X, Liu L, Mi Q, Zhao Q, Shao Y, Ren C, Chen J, Kong Y, Qiu X, Elvassore N, Yang X, Yin Q, Jiang B..  (2021)  Discovery of novel BCR-ABL PROTACs based on the cereblon E3 ligase design, synthesis, and biological evaluation.,  223  [PMID:34217059] [10.1016/j.ejmech.2021.113645]

5. Pan YL, Zeng SX, Hao RR, Liang MH, Shen ZR, Huang WH..  (2022)  The progress of small-molecules and degraders against BCR-ABL for the treatment of CML.,  238  [PMID:35551036] [10.1016/j.ejmech.2022.114442]

6. Wang C, Zhang Y, Wu Y, Xing D..  (2021)  Developments of CRBN-based PROTACs as potential therapeutic agents.,  225  [PMID:34411892] [10.1016/j.ejmech.2021.113749]

Source

Source(1):

• Scientific Literature