7,7'-(Carbonylbis(azanediyl))bis(4-hydroxynaphthalene-2-sulfonic acid) - Moligand™, 10mM in DMSO , Inhibitor of protein arginine methyltransferase 1, CAS No.134-47-4, Inhibitor of protein arginine methyltransferase 1

CAS: 134-47-4 Cat. No.: C421295 Molecular Weight: 504.49 EC Number: 205-142-9

GRADE & PURITY Moligand™, 10mM in DMSO

Synonyms

AKOS015853653 | EINECS 205-142-9 | MFCD00035715 | AMI-1 (free acid) | O11628 | 7,7'-(Carbonylbis(azanediyl))bis(4-hydroxynaphthalene-2-sulfonicacid) | 4,4'-dihydroxy-7,7'-ureylenedi(naphthalene-2-sulphonic acid | Carbonyl J Acid | DTXSID7059642 | N,N'-Bis

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

Specifications

Synonyms

AKOS015853653 | EINECS 205-142-9 | MFCD00035715 | AMI-1 (free acid) | O11628 | 7, 7'-(Carbonylbis(azanediyl))bis(4-hydroxynaphthalene-2-sulfonicacid) | 4, 4'-dihydroxy-7, 7'-ureylenedi(naphthalene-2-sulphonic acid | Carbonyl J Acid | DTXSID7059642 | N, N'-Bis

Specifications & Purity

Moligand™, 10mM in DMSO

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

This product requires cold chain shipping. Ground and other economy services are not available.

Grade

Moligand™

Action Type

INHIBITOR

Mechanism of action

Inhibitor of protein arginine methyltransferase 1

Names and Identifiers

• Canonical Smiles: C1=CC2=C(C=C(C=C2C=C1NC(=O)NC3=CC4=CC(=CC(=C4C=C3)O)S(=O)(=O)O)S(=O)(=O)O)O
• IUPAC Name: 4-hydroxy-7-[(5-hydroxy-7-sulfonaphthalen-2-yl)carbamoylamino]naphthalene-2-sulfonic acid
• InChIKey: PCGISRHGYLRXSR-UHFFFAOYSA-N
• INCHI: 1S/C21H16N2O9S2/c24-19-9-15(33(27,28)29)7-11-5-13(1-3-17(11)19)22-21(26)23-14-2-4-18-12(6-14)8-16(10-20(18)25)34(30,31)32/h1-10,24-25H,(H2,22,23,26)(H,27,28,29)(H,30,31,32)
• Isomeric SMILES: C1=CC2=C(C=C(C=C2C=C1NC(=O)NC3=CC4=CC(=CC(=C4C=C3)O)S(=O)(=O)O)S(=O)(=O)O)O
• Molecular Weight: 504.49
• Reaxy-Rn: 1836735
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1836735&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Naphthalenes
      • Subclass Naphthalene sulfonic acids and derivatives
        • Level5 Naphthalene sulfonates
          • Level6 2-naphthalene sulfonates

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Naphthalenes
• Subclass: Naphthalene sulfonic acids and derivatives
• Intermediate Tree Nodes: Naphthalene sulfonates
• Direct Parent: 2-naphthalene sulfonates
• Alternative Parents: 2-naphthalene sulfonic acids and derivatives Naphthols and derivatives 1-sulfo,2-unsubstituted aromatic compounds 1-hydroxy-4-unsubstituted benzenoids 1-hydroxy-2-unsubstituted benzenoids Sulfonyls Organosulfonic acids Ureas Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homopolycyclic compounds
• Substituents: 2-naphthalene sulfonate - 2-naphthalene sulfonic acid or derivatives - 1-naphthol - Arylsulfonic acid or derivatives - 1-sulfo,2-unsubstituted aromatic compound - 1-hydroxy-4-unsubstituted benzenoid - 1-hydroxy-2-unsubstituted benzenoid - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Sulfonyl - Organosulfonic acid - Carbonic acid derivative - Urea - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organopnictogen compound - Organic oxygen compound - Carbonyl group - Aromatic homopolycyclic compound
• Description: This compound belongs to the class of organic compounds known as 2-naphthalene sulfonates. These are organic aromatic compounds that contain a naphthalene moiety that carries a sulfonic acid group at the 2-position. Naphthalene is a bicyclic compound that is made up of two fused benzene ring.
• 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.

DOI: 10.1186/s13321-016-0174-y

Associated Targets(Human)

PRMT1 Tchem Protein arginine N-methyltransferase 1 (2 Activities)

Discover Target: PRMT1

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

ESR1 Tclin Estrogen receptor alpha (17718 Activities)

Discover Target: ESR1

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

AR Tclin Androgen Receptor (11781 Activities)

Discover Target: AR

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

ENPP2 Tchem Autotaxin (2645 Activities)

Discover Target: ENPP2

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

EP300 Tchem Histone acetyltransferase p300 (1259 Activities)

Discover Target: EP300

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

SETD7 Tchem Histone-lysine N-methyltransferase SETD7 (390 Activities)

Discover Target: SETD7

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

PRMT1 Tchem Protein-arginine N-methyltransferase 1 (867 Activities)

Discover Target: PRMT1

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

PRMT3 Tchem Protein arginine N-methyltransferase 3 (219 Activities)

Discover Target: PRMT3

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

Associated Targets(non-human)

Hdac6 Histone deacetylase 6 (222 Activities)

Discover Target: Hdac6

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

Carm1 Histone-arginine methyltransferase CARM1 (53 Activities)

Discover Target: Carm1

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

rmtA RmtA (95 Activities)

Discover Target: rmtA

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

Mechanisms of Action

Chemical and Physical Properties

• Molecular Weight: 504.500 g/mol
• XLogP3: 1.800
• Hydrogen Bond Donor Count: 6
• Hydrogen Bond Acceptor Count: 9
• Rotatable Bond Count: 4
• Exact Mass: 504.03 Da
• Monoisotopic Mass: 504.03 Da
• Topological Polar Surface Area: 207.000 Ų
• Heavy Atom Count: 34
• Formal Charge: 0
• Complexity: 886.000
• 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