Benzosceptrin C

CAT: 0931-TN7639-02Size: 50 mgDry Ice: NoHazardous: No

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CAT#:0931-TN7639-02Size:50 mg

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CAS Number

1204605-36-6

Target

Apoptosis, PD-1/PD-L1

Related Pathways

Immunology/Inflammation, Apoptosis, Cell Cycle/Checkpoint

Bioactivity

Benzosceptrin C is a PD-L1 inhibitor that promotes the degradation of programmed cell death ligand (PD-L1) via a lysosomal pathway, enhances T-cell cytotoxicity, and demonstrates antitumor activity [1].

Smiles

C(NC(=O)C1=CC(Br)=C(Br)N1)[C@H]2C=3C([C@@H]2CNC(=O)C4=CC(Br)=C(Br)N4)=C5C(=C6C3NC(N)=N6)N=C(N)N5

Molecular Formula

C22H18Br4N10O2

Molecular Weight

774.06

Shipping Conditions

Ice Packs

Storage Temperature

-20°C

Chemical Information

Benzosceptrin C

from the marine sponge Agelas dendromorpha; structure in first source

CAS Number	1204605-36-6
PubChem CID	44598334
IUPAC Name	4,5-dibromo-N-[[(3R,4R)-8,13-diamino-4-[[(4,5-dibromo-1H-pyrrole-2-carbonyl)amino]methyl]-7,9,12,14-tetrazatetracyclo[9.3.0.02,5.06,10]tetradeca-1(11),2(5),6(10),7,13-pentaen-3-yl]methyl]-1H-pyrrole-2-carboxamide
Molecular Formula	C22H18Br4N10O2
Molecular Weight	774.1
XLogP	2.4
Topological Polar Surface Area	199
Hydrogen Bond Donor Count	8
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	6
Heavy Atom Count	38
Formal Charge	0
Complexity	867

SMILES

C1=C(NC(=C1Br)Br)C(=O)NC[C@@H]2[C@H](C3=C2C4=C(C5=C3N=C(N5)N)NC(=N4)N)CNC(=O)C6=CC(=C(N6)Br)Br

InChI

InChI=1S/C22H18Br4N10O2/c23-7-1-9(31-17(7)25)19(37)29-3-5-6(4-30-20(38)10-2-8(24)18(26)32-10)12-11(5)13-15(35-21(27)33-13)16-14(12)34-22(28)36-16/h1-2,5-6,31-32H,3-4H2,(H,29,37)(H,30,38)(H3,27,33,35)(H3,28,34,36)/t5-,6-/m1/s1

InChIKey

ISLJSGNSELMNBP-PHDIDXHHSA-N

Chemical Structure

2D Structure

CAS: 1204605-36-6

CID: 44598334

Formula: C22H18Br4N10O2

MW: 774.1

Interactive 3D Structure

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View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	774.1
XLogP3	2.4
Hydrogen Bond Donor Count	8
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	6
Exact Mass	773.83067
Monoisotopic Mass	769.83477
Topological Polar Surface Area	199 Å²
Heavy Atom Count	38
Formal Charge	0
Complexity	867
Isotope Atom Count	0
Defined Atom Stereocenter Count	2
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

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Catalog	Name
GTR19233710-01	Benzosceptrin C

Benzosceptrin C

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