2-(8-(benzo[d]thiazol-2-ylcarbamoyl)-3,4-dihydroisoquinolin-2(1H)-yl)-5-(3-(4-(3-(4-(4-(4-((2-(2-(2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindolin-4-ylamino)ethoxy)ethoxy)methyl)-1H-1,2,3-triazol-1-yl)butanoyl)piperazin-1-yl)prop-1-ynyl)-2-fluorophenoxy)propyl)thiazole-4-carboxylic acid

ID: ALA4777606

Chembl Id: CHEMBL4777606

PubChem CID: 132020547

Max Phase: Preclinical

Molecular Formula: C61H61FN12O11S2

Molecular Weight: 1221.36

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C1CCC(N2C(=O)c3cccc(NCCOCCOCc4cn(CCCC(=O)N5CCN(CC#Cc6ccc(OCCCc7sc(N8CCc9cccc(C(=O)Nc%10nc%11ccccc%11s%10)c9C8)nc7C(=O)O)c(F)c6)CC5)nn4)c3C2=O)C(=O)N1

Standard InChI:  InChI=1S/C61H61FN12O11S2/c62-44-34-38(17-19-48(44)85-30-7-15-50-54(59(81)82)66-61(87-50)72-25-21-39-9-3-10-41(43(39)36-72)55(77)67-60-64-45-12-1-2-14-49(45)86-60)8-5-23-70-26-28-71(29-27-70)52(76)16-6-24-73-35-40(68-69-73)37-84-33-32-83-31-22-63-46-13-4-11-42-53(46)58(80)74(57(42)79)47-18-20-51(75)65-56(47)78/h1-4,9-14,17,19,34-35,47,63H,6-7,15-16,18,20-33,36-37H2,(H,81,82)(H,64,67,77)(H,65,75,78)

Standard InChI Key:  KDSYVLYKZZKENZ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4777606

   ---

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

Calculated Properties

Molecular Weight: 1221.36

Molecular Weight (Monoisotopic): 1220.4008

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. Zhang X,Thummuri D,Liu X,Hu W,Zhang P,Khan S,Yuan Y,Zhou D,Zheng G.  (2020)  Discovery of PROTAC BCL-X degraders as potent anticancer agents with low on-target platelet toxicity.,  192  [PMID:32145645] [10.1016/j.ejmech.2020.112186]

2. Zhang X,He Y,Zhang P,Budamagunta V,Lv D,Thummuri D,Yang Y,Pei J,Yuan Y,Zhou D,Zheng G.  (2020)  Discovery of IAP-recruiting BCL-X PROTACs as potent degraders across multiple cancer cell lines.,  199  [PMID:32388279] [10.1016/j.ejmech.2020.112397]

3. Zhang Z, Bai L, Hou L, Deng H, Luan S, Liu D, Huang M, Zhao L..  (2022)  Trends in targeting Bcl-2 anti-apoptotic proteins for cancer treatment.,  232  [PMID:35182816] [10.1016/j.ejmech.2022.114184]

4. Martín-Acosta P, Xiao X..  (2021)  PROTACs to address the challenges facing small molecule inhibitors.,  210  [PMID:33189436] [10.1016/j.ejmech.2020.112993]

Source

Source(1):

• Scientific Literature