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Small Molecules & Compound Libraries
Metesind , CAS No.138384-68-6

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Metesind , CAS No.138384-68-6

COA

Cas Number: 138384-68-6
Molecular Weight: 436.5
PubChem CID: 3047716

In stock

Item Number

M668798

Grouped product items
SKU	Size	Availability	Price	Qty
M668798-1mg	1mg	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$999.90
M668798-5mg	5mg	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$2,999.90

Basic Description

Synonyms	METESIND \| Metesind [INN] \| UNII-2027T69J24 \| 2027T69J24 \| AG-331 \| N6-methyl-N6-(4-(morpholinosulfonyl)benzyl)benzo[cd]indole-2,6-diamine \| METESIND [WHO-DD] \| DTXSID90930100 \| BDBM50005210 \| AKOS040748907 \| Q27253390 \| 4-((4-(((2-AMINOBENZ(CD)INDOL-6-YL

Taxonomic Classification

Taxonomy Tree

Kingdom Organic compounds
- Superclass Benzenoids
  - Class Naphthalenes

Kingdom	Organic compounds
Superclass	Benzenoids
Class	Naphthalenes
Subclass	Not available
Intermediate Tree Nodes	Not available
Direct Parent	Naphthalenes
Alternative Parents	Benzenesulfonamides Benzenesulfonyl compounds Indoles and derivatives Isoindoles and derivatives Phenylmethylamines Benzylamines Dialkylarylamines Aralkylamines Organosulfonamides Imidolactams Morpholines Sulfonyls Dialkyl ethers Carboxamidines Oxacyclic compounds Azacyclic compounds Propargyl-type 1,3-dipolar organic compounds Organic oxides Hydrocarbon derivatives
Molecular Framework	Aromatic heteropolycyclic compounds
Substituents	Benzenesulfonamide - Naphthalene - Benzenesulfonyl group - Indole or derivatives - Isoindole or derivatives - Benzylamine - Dialkylarylamine - Phenylmethylamine - Tertiary aliphatic/aromatic amine - Aralkylamine - Monocyclic benzene moiety - Morpholine - Imidolactam - Oxazinane - Organosulfonic acid amide - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Sulfonyl - Tertiary amine - Amidine - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Carboxylic acid amidine - Dialkyl ether - Organoheterocyclic compound - Azacycle - Oxacycle - Ether - Organosulfur compound - Hydrocarbon derivative - Organonitrogen compound - Organooxygen compound - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Amine - Aromatic heteropolycyclic compound
Description	This compound belongs to the class of organic compounds known as naphthalenes. These are compounds containing a naphthalene moiety, which consists of two fused benzene rings.
External Descriptors	Not available
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. DOI: 10.1186/s13321-016-0174-y

Product Properties

ALogP	2.2

Associated Targets(Human)

TYMS Tclin Thymidylate synthase (2 Activities)

Discover Target: TYMS

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

TYMS Tclin Thymidylate synthase (1651 Activities)

Discover Target: TYMS

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

CCRF-CEM (65223 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Associated Targets(non-human)

pol Human immunodeficiency virus type 1 protease (9113 Activities)

Discover Target: pol

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

L1210 (27553 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

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	6-N-methyl-6-N-[(4-morpholin-4-ylsulfonylphenyl)methyl]benzo[cd]indole-2,6-diamine
INCHI	InChI=1S/C23H24N4O3S/c1-26(21-10-9-20-22-18(21)3-2-4-19(22)23(24)25-20)15-16-5-7-17(8-6-16)31(28,29)27-11-13-30-14-12-27/h2-10H,11-15H2,1H3,(H2,24,25)
InChIKey	CVEGTZWWWRJCFK-UHFFFAOYSA-N
Smiles	CN(CC1=CC=C(C=C1)S(=O)(=O)N2CCOCC2)C3=C4C=CC=C5C4=C(C=C3)N=C5N
Isomeric SMILES	CN(CC1=CC=C(C=C1)S(=O)(=O)N2CCOCC2)C3=C4C=CC=C5C4=C(C=C3)N=C5N
PubChem CID	3047716
Molecular Weight	436.5

Certificates（CoA,COO,BSE/TSE and Analysis Chart)

C of A & Other Certificates(BSE/TSE, COO):

Analytical Chart:

Chemical and Physical Properties

Molecular Weight	436.500 g/mol
XLogP3	2.200
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	5
Exact Mass	436.157 Da
Monoisotopic Mass	436.157 Da
Topological Polar Surface Area	96.600 Å²
Heavy Atom Count	31
Formal Charge	0
Complexity	768.000
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
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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