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Seco-DUBA (hydrochloride)

CAT: 0804-HY-132180Size: 1 EachDry Ice: NoHazardous: No
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CAT#:0804-HY-132180Size:1 Each
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Description
Seco-DUBA hydrochloride is a toxin for ADC drug SYD985[1].
CAS Number
1795733-93-5
UNSPSC
12352203
Target
ADC Payload
Type
ADC Related
Related Pathways
Antibody-drug Conjugate/ADC Related
Applications
COVID-19-immunoregulation
Field of Research
Cancer; Inflammation/Immunology
Assay Protocol
https://www.medchemexpress.com/seco-duba-hydrochloride.html
Solubility
DMSO : 12.5 mg/mL (ultrasonic; warming; heat to 60°C)
Smiles
ClC[C@H]1C2=C(C=C(C3=CC=CC(C)=C32)O)N(C1)C(C4=CN(C=C(C=C5)NC(C6=CC=C(C=C6)O)=O)C5=N4)=O.Cl[H].[x]
Molecular Formula
C29H23ClN4O4.xHCl
References & Citations
[1]Ronald C Elgersma, et al. Design, Synthesis, and Evaluation of Linker-Duocarmycin Payloads: Toward Selection of HER2-Targeting Antibody-Drug Conjugate SYD985. Mol Pharm. 2015 Jun 1;12 (6) :1813-35.
Shipping Conditions
Room temperature
Scientific Category
ADC Related
Clinical Information
No Development Reported

Chemical Information

Seco-DUBA hydrochloride
CAS Number1795733-93-5
PubChem CID172639853
IUPAC NameN-[2-[(1S)-1-(chloromethyl)-5-hydroxy-9-methyl-1,2-dihydrobenzo[e]indole-3-carbonyl]imidazo[1,2-a]pyridin-6-yl]-4-hydroxybenzamide;hydrochloride
Molecular FormulaC29H24Cl2N4O4
Molecular Weight563.4
Topological Polar Surface Area107
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count5
Rotatable Bond Count4
Heavy Atom Count39
Formal Charge0
Complexity885
SMILES
CC1=C2C(=CC=C1)C(=CC3=C2[C@@H](CN3C(=O)C4=CN5C=C(C=CC5=N4)NC(=O)C6=CC=C(C=C6)O)CCl)O.Cl
InChI
InChI=1S/C29H23ClN4O4.ClH/c1-16-3-2-4-21-24(36)11-23-27(26(16)21)18(12-30)13-34(23)29(38)22-15-33-14-19(7-10-25(33)32-22)31-28(37)17-5-8-20(35)9-6-17;/h2-11,14-15,18,35-36H,12-13H2,1H3,(H,31,37);1H/t18-;/m1./s1
InChIKey
YHFBWFFAMUUMBX-GMUIIQOCSA-N
Chemical Structure
2D Structure
2D structure of Seco-DUBA hydrochloride
CAS: 1795733-93-5
CID: 172639853
Formula: C29H24Cl2N4O4
MW: 563.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight563.4
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count5
Rotatable Bond Count4
Exact Mass562.1174606
Monoisotopic Mass562.1174606
Topological Polar Surface Area107 Ų
Heavy Atom Count39
Formal Charge0
Complexity885
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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