Benzyl DC-81

CAT: 0804-HY-153469-01Size: 5 mgDry Ice: NoHazardous: No

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CAT#:0804-HY-153469-01Size:5 mg

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Description

Benzyl DC-81 (Compound 6a) is an anticancer agent with antiproliferative activity against A375 and MCF-7 cells[1].

CAS Number

127810-79-1

UNSPSC

12352005

Target

ADC Payload

Type

Reference compound

Related Pathways

Antibody-drug Conjugate/ADC Related

Applications

Cancer-programmed cell death

Field of Research

Cancer

Assay Protocol

https://www.medchemexpress.com/benzyl-dc-81.html

Purity

95.80

Solubility

DMSO : 300 mg/mL (ultrasonic)

Smiles

O=C1C2=CC(OC)=C(OCC3=CC=CC=C3)C=C2N=C[C@@]4([H])N1CCC4

Molecular Formula

C20H20N2O3

Molecular Weight

336.38

References & Citations

[1]Adiyala PR, et al. Development of pyrrolo[2,1-c][1,4]benzodiazepine β-glucoside prodrugs for selective therapy of cancer. Bioorg Chem. 2018 Feb;76:288-293.

Shipping Conditions

Blue Ice

Storage Conditions

-20°C, 3 years (Powder)

Scientific Category

Reference compound1

Clinical Information

No Development Reported

Chemical Information

Benzyl DC-81

CAS Number	127810-79-1
PubChem CID	10449665
IUPAC Name	(6aS)-2-methoxy-3-phenylmethoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
Molecular Formula	C20H20N2O3
Molecular Weight	336.4
XLogP	2.6
Topological Polar Surface Area	51.1
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	4
Heavy Atom Count	25
Formal Charge	0
Complexity	503

SMILES

COC1=C(C=C2C(=C1)C(=O)N3CCC[C@H]3C=N2)OCC4=CC=CC=C4

InChI

InChI=1S/C20H20N2O3/c1-24-18-10-16-17(21-12-15-8-5-9-22(15)20(16)23)11-19(18)25-13-14-6-3-2-4-7-14/h2-4,6-7,10-12,15H,5,8-9,13H2,1H3/t15-/m0/s1

InChIKey

PXXBSLZVZRNTAD-HNNXBMFYSA-N

Chemical Structure

2D Structure

CAS: 127810-79-1

CID: 10449665

Formula: C20H20N2O3

MW: 336.4

Interactive 3D Structure

Loading 3D structure...

View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	336.4
XLogP3	2.6
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	4
Exact Mass	336.14739250
Monoisotopic Mass	336.14739250
Topological Polar Surface Area	51.1 Å²
Heavy Atom Count	25
Formal Charge	0
Complexity	503
Isotope Atom Count	0
Defined Atom Stereocenter Count	1
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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HY-145387-01	MRT-81
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HY-174312	NLRP3-IN-81
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Catalog	Name
T84790-01	Benzyl DC-81
T73678-01	Antibiotic DC 81
AR-N08785-01	Nintedanib Impurity 81 (Intedanib Impurity 81)
BA9077-5	MRT-81
T210731-01	NLRP3-IN-81
T207154-01	QLS-81
T205579-01	α-Glucosidase-IN-81
ARC0884	SNU-81
sc-482181	Vanlube-81
110084	Hsp-81

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Chemical Information

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