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Details

Stereochemistry ABSOLUTE
Molecular Formula C43H42N4O6
Molecular Weight 710.8168
Optical Activity UNSPECIFIED
Defined Stereocenters 1 / 1
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of S-55746

SMILES

OC1=CC=C(C=C1)N(C(=O)C2=C3CCCCN3C(=C2)C4=CC5=C(OCO5)C=C4C(=O)N6CC7=C(C[C@H]6CN8CCOCC8)C=CC=C7)C9=CC=CC=C9

InChI

InChIKey=VYXJULKGMXJVGI-XIFFEERXSA-N
InChI=1S/C43H42N4O6/c48-34-15-13-32(14-16-34)47(31-10-2-1-3-11-31)43(50)37-23-39(45-17-7-6-12-38(37)45)35-24-40-41(53-28-52-40)25-36(35)42(49)46-26-30-9-5-4-8-29(30)22-33(46)27-44-18-20-51-21-19-44/h1-5,8-11,13-16,23-25,33,48H,6-7,12,17-22,26-28H2/t33-/m0/s1

HIDE SMILES / InChI

Molecular Formula C43H42N4O6
Molecular Weight 710.8168
Charge 0
Count
Stereochemistry ABSOLUTE
Additional Stereochemistry No
Defined Stereocenters 1 / 1
E/Z Centers 0
Optical Activity UNSPECIFIED

Approval Year

Substance Class Chemical
Created
by admin
on Sat Dec 16 08:51:24 GMT 2023
Edited
by admin
on Sat Dec 16 08:51:24 GMT 2023
Record UNII
W93257I68I
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
S-55746
Code English
BCL-201
Code English
BCL201
Code English
S 55746 [WHO-DD]
Common Name English
S55746
Code English
S-055746
Code English
(S)-N-(4-HYDROXYPHENYL)-3-(6-(3-(MORPHOLINOMETHYL)-1,2,3,4-TETRAHYDROISOQUINOLINE-2-CARBONYL)BENZO(D)(1,3)DIOXOL-5-YL)-N-PHENYL-5,6,7,8-TETRAHYDROINDOLIZINE-1-CARBOXAMIDE
Common Name English
Code System Code Type Description
NCI_THESAURUS
C125603
Created by admin on Sat Dec 16 08:51:24 GMT 2023 , Edited by admin on Sat Dec 16 08:51:24 GMT 2023
PRIMARY
SMS_ID
300000041327
Created by admin on Sat Dec 16 08:51:24 GMT 2023 , Edited by admin on Sat Dec 16 08:51:24 GMT 2023
PRIMARY
PUBCHEM
71654876
Created by admin on Sat Dec 16 08:51:24 GMT 2023 , Edited by admin on Sat Dec 16 08:51:24 GMT 2023
PRIMARY
FDA UNII
W93257I68I
Created by admin on Sat Dec 16 08:51:24 GMT 2023 , Edited by admin on Sat Dec 16 08:51:24 GMT 2023
PRIMARY
CAS
1448584-12-0
Created by admin on Sat Dec 16 08:51:24 GMT 2023 , Edited by admin on Sat Dec 16 08:51:24 GMT 2023
PRIMARY
Related Record Type Details
TARGET -> INHIBITOR
S55746 occupies the hydrophobic groove of BCL-2. Its selectivity profile demonstrates no significant binding to MCL-1, BFL-1 (BCL2A1/A1) and poor affinity for BCL-XL. Accordingly, S55746 has no cytotoxic activity on BCL-XL-dependent cells, such as platelets.
Ki
Related Record Type Details
ACTIVE MOIETY