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S65487

CAT: 0931-T36897-02Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0931-T36897-02Size:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1644600-79-2
Target
Apoptosis, Bcl-2 Family, Others
Related Pathways
Apoptosis, Others
Purity
0.99034
Bioactivity
S65487 (VOB560) is a potent and selective inhibitor of the anti-apoptotic protein Bcl-2, displaying activity not only against the wild-type protein but also against clinically relevant BCL-2 mutations such as G101V and D103Y. S65487 demonstrates poor affinity toward other Bcl-2 family members, including MCL-1, BFL-1, and BCL-XL, which underlines its selectivity profile. S65487 induces apoptosis in cancer cells and exhibits robust anticancer activities in preclinical studies.
Smiles
N(C(=O)C=1C=C(N(C)C1C)C2=C(C(=O)N3[C@H](CN4CCOCC4)CC=5C(C3)=CC=CC5)C=CC(Cl)=C2)(C=6C=C(C#N)N(C)C6C)C7=CC=C(O)C=C7
Molecular Formula
C41H41ClN6O4
Molecular Weight
717.26
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

VOB560 HCl

S65487 a potent and selective BCL-2 inhibitor, and a prodrug of S55746.

CAS Number1644600-79-2
PubChem CID112500313
IUPAC Name5-[5-chloro-2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(5-cyano-1,2-dimethylpyrrol-3-yl)-N-(4-hydroxyphenyl)-1,2-dimethylpyrrole-3-carboxamide
Molecular FormulaC41H41ClN6O4
Molecular Weight717.3
XLogP5.5
Topological Polar Surface Area107
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count6
Rotatable Bond Count7
Heavy Atom Count52
Formal Charge0
Complexity1300
SMILES
CC1=C(C=C(N1C)C2=C(C=CC(=C2)Cl)C(=O)N3CC4=CC=CC=C4C[C@H]3CN5CCOCC5)C(=O)N(C6=CC=C(C=C6)O)C7=C(N(C(=C7)C#N)C)C
InChI
InChI=1S/C41H41ClN6O4/c1-26-36(41(51)48(31-10-12-34(49)13-11-31)38-21-32(23-43)44(3)27(38)2)22-39(45(26)4)37-20-30(42)9-14-35(37)40(50)47-24-29-8-6-5-7-28(29)19-33(47)25-46-15-17-52-18-16-46/h5-14,20-22,33,49H,15-19,24-25H2,1-4H3/t33-/m0/s1
InChIKey
VNNWQLOUMFCVJD-XIFFEERXSA-N
Chemical Structure
2D Structure
2D structure of VOB560 HCl
CAS: 1644600-79-2
CID: 112500313
Formula: C41H41ClN6O4
MW: 717.3
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight717.3
XLogP35.5
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count6
Rotatable Bond Count7
Exact Mass716.2877815
Monoisotopic Mass716.2877815
Topological Polar Surface Area107 Ų
Heavy Atom Count52
Formal Charge0
Complexity1300
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

Alternative Products

CatalogName
GTR19189086S65487 sulfate
BA3028-1S65487
MBS5802704S65487 hydrochloride
HY-138697B-01S65487 (hydrochloride)
HY-138697A-01S65487 (sulfate)

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