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DC1SMe - ≥98.0%, high purity , CAS No.501666-85-9
Basic Description
Specifications & Purity
≥98%
Biochemical and Physiological Mechanisms
DC1Sme, a DC1 derivative, exhibits IC 50 values of 22 pM, 10 pM, 32 pM and 250 pM for Ramos, Namalwa, HL60/s and COLO 205 cancer cells, respectively. DC1, an analogue of the minor groove-binding DNA alkylator CC-1065, is a ADC Cytotoxin . DC1 can be used
Storage Temp
Store at -20°C,Argon charged,Desiccated
Shipped In
Ice chest + Ice pads
This product requires cold chain shipping. Ground and other economy services are not available.
Product Description
DC1Sme, a DC1 derivative, exhibits IC 50 values of 22 pM, 10 pM, 32 pM and 250 pM for Ramos, Namalwa, HL60/s and COLO 205 cancer cells, respectively. DC1, an analogue of the minor groove-binding DNA alkylator CC-1065, is a ADC Cytotoxin . DC1 can be used in synthesis of antibody-drug conjugates for the targeted treatment of cancer .
Form:Solid
IC50& Target:Duocarmycins
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Organoheterocyclic compounds
Class
Indoles and derivatives
Subclass
Indolecarboxylic acids and derivatives
Intermediate Tree Nodes
Not available
Direct Parent
Indolecarboxamides and derivatives
Alternative Parents
Naphthols and derivatives Indoles 2-heteroaryl carboxamides N-arylamides Pyrrole carboxamides 1-hydroxy-2-unsubstituted benzenoids Substituted pyrroles Tertiary carboxylic acid amides Heteroaromatic compounds Dialkyldisulfides Secondary carboxylic acid amides Sulfenyl compounds Azacyclic compounds Organochlorides Organic oxides Hydrocarbon derivatives Carbonyl compounds Alkyl chlorides
Molecular Framework
Aromatic heteropolycyclic compounds
Substituents
Indolecarboxamide derivative - 1-naphthol - Naphthalene - Indole - 2-heteroaryl carboxamide - Pyrrole-2-carboxamide - Pyrrole-2-carboxylic acid or derivatives - N-arylamide - Phenol - 1-hydroxy-2-unsubstituted benzenoid - Benzenoid - Substituted pyrrole - Heteroaromatic compound - Tertiary carboxylic acid amide - Pyrrole - Dialkyldisulfide - Secondary carboxylic acid amide - Carboxamide group - Organic disulfide - Sulfenyl compound - Azacycle - Carboxylic acid derivative - Organic oxide - Organochloride - Organohalogen compound - Organonitrogen compound - Organic oxygen compound - Organooxygen compound - Organic nitrogen compound - Alkyl chloride - Organosulfur compound - Alkyl halide - Carbonyl group - Hydrocarbon derivative - Aromatic heteropolycyclic compound
Description
This compound belongs to the class of organic compounds known as indolecarboxamides and derivatives. These are compounds containing a carboxamide group attached to an indole.
External Descriptors
Not available
Data sources
1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.
Associated Targets(Human)
Mechanisms of Action
Mechanism of Action
Action Type
target ID
Target Name
Target Type
Target Organism
Binding Site Name
References
Names and Identifiers
IUPAC Name
N-[2-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]-5-[3-(methyldisulfanyl)propanoylamino]-1H-indole-2-carboxamide
INCHI
InChI=1S/C35H30ClN5O4S2/c1-46-47-11-10-32(43)37-22-6-8-26-19(12-22)14-28(39-26)34(44)38-23-7-9-27-20(13-23)15-29(40-27)35(45)41-18-21(17-36)33-25-5-3-2-4-24(25)31(42)16-30(33)41/h2-9,12-16,21,39-40,42H,10-11,17-18H2,1H3,(H,37,43)(H,38,44)/t21-/m1/s1
InChIKey
TVEHPTDUSKNJAT-OAQYLSRUSA-N
Smiles
CSSCCC(=O)NC1=CC2=C(C=C1)NC(=C2)C(=O)NC3=CC4=C(C=C3)NC(=C4)C(=O)N5CC(C6=C5C=C(C7=CC=CC=C76)O)CCl
Isomeric SMILES
CSSCCC(=O)NC1=CC2=C(C=C1)NC(=C2)C(=O)NC3=CC4=C(C=C3)NC(=C4)C(=O)N5C[C@H](C6=C5C=C(C7=CC=CC=C76)O)CCl
PubChem CID
10327248
Molecular Weight
684.23
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
684.200 g/mol
XLogP3
5.800
Hydrogen Bond Donor Count
5
Hydrogen Bond Acceptor Count
6
Rotatable Bond Count
9
Exact Mass
683.143 Da
Monoisotopic Mass
683.143 Da
Topological Polar Surface Area
181.000 Ų
Heavy Atom Count
47
Formal Charge
0
Complexity
1150.000
Isotope Atom Count
0
Defined Atom Stereocenter Count
1
Undefined Atom Stereocenter Count
0
Defined Bond Stereocenter Count
0
Undefined Bond Stereocenter Count
0
The total count of all stereochemical bonds
0
Covalently-Bonded Unit Count
1
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