PHA-408 - Moligand™ , Inhibitor of component of inhibitor of nuclear factor kappa B kinase complex;Inhibitor of inhibitor of nuclear factor kappa B kinase subunit beta, CAS No.503555-55-3, Inhibitor of component of inhibitor of nuclear factor kappa B kinase complex;Inhibitor of inhibitor of nuclear factor kappa B kinase subunit beta

CAS: 503555-55-3 Cat. No.: P612779 Molecular Weight: 560.02 EC Number: 109-933-9 PubChem CID: 22291652

GRADE & PURITY Moligand™

Synonyms

8-((5-Chloro-2-(4-methylpiperazin-1-yl)isonicotinoyl)amino)-1-(4-fluorophenyl)-4,5-dihydro-1H-benzo(g)indazole-3-carboxamide | MS-30179 | PHA408 | PHA-408 | AKOS022178006 | 8-(5-Chloro-2-(4-methylpiperazin-1-yl)isonicotinamido)-1-(4-fluorophenyl)-4,5-dihy

Storage

Room temperature

Specifications

Synonyms

8-((5-Chloro-2-(4-methylpiperazin-1-yl)isonicotinoyl)amino)-1-(4-fluorophenyl)-4, 5-dihydro-1H-benzo(g)indazole-3-carboxamide | MS-30179 | PHA408 | PHA-408 | AKOS022178006 | 8-(5-Chloro-2-(4-methylpiperazin-1-yl)isonicotinamido)-1-(4-fluorophenyl)-4, 5-dihy

Specifications & Purity

Moligand™

Storage

Room temperature

Grade

Moligand™

Action Type

INHIBITOR

Mechanism of action

Inhibitor of component of inhibitor of nuclear factor kappa B kinase complex;Inhibitor of inhibitor of nuclear factor kappa B kinase subunit beta

Names and Identifiers

• Canonical Smiles: CN1CCN(CC1)C2=NC=C(C(=C2)C(=O)NC3=CC4=C(CCC5=C4N(N=C5C(=O)N)C6=CC=C(C=C6)F)C=C3)Cl
• IUPAC Name: 8-[[5-chloro-2-(4-methylpiperazin-1-yl)pyridine-4-carbonyl]amino]-1-(4-fluorophenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide
• InChIKey: ZLEZHGHFWIHCGU-UHFFFAOYSA-N
• INCHI: 1S/C29H27ClFN7O2/c1-36-10-12-37(13-11-36)25-15-23(24(30)16-33-25)29(40)34-19-6-2-17-3-9-21-26(28(32)39)35-38(27(21)22(17)14-19)20-7-4-18(31)5-8-20/h2,4-8,14-16H,3,9-13H2,1H3,(H2,32,39)(H,34,40)
• Isomeric SMILES: CN1CCN(CC1)C2=NC=C(C(=C2)C(=O)NC3=CC4=C(CCC5=C4N(N=C5C(=O)N)C6=CC=C(C=C6)F)C=C3)Cl
• PubChem CID: 22291652
• Molecular Weight: 560.02

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Diazinanes
      • Subclass Piperazines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Diazinanes
• Subclass: Piperazines
• Intermediate Tree Nodes: Not available
• Direct Parent: Pyridinylpiperazines
• Alternative Parents: N-arylpiperazines Phenylpyrazoles Naphthalenes Pyridinecarboxamides 2-heteroaryl carboxamides Dialkylarylamines Pyrazole-5-carboxamides Aminopyridines and derivatives Fluorobenzenes N-methylpiperazines Aryl chlorides Aryl fluorides Imidolactams Heteroaromatic compounds Vinylogous halides Primary carboxylic acid amides Secondary carboxylic acid amides Amino acids and derivatives Trialkylamines Azacyclic compounds Organochlorides Organooxygen compounds Organic oxides Organofluorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Pyridinylpiperazine - N-arylpiperazine - Phenylpyrazole - Naphthalene - Pyridinecarboxamide - Pyridine carboxylic acid or derivatives - 2-heteroaryl carboxamide - Pyrazole-5-carboxamide - Dialkylarylamine - Aminopyridine - Fluorobenzene - Halobenzene - N-methylpiperazine - N-alkylpiperazine - Monocyclic benzene moiety - Aryl halide - Aryl fluoride - Aryl chloride - Benzenoid - Pyridine - Imidolactam - Vinylogous halide - Azole - Pyrazole - Heteroaromatic compound - Secondary carboxylic acid amide - Tertiary amine - Tertiary aliphatic amine - Primary carboxylic acid amide - Carboxamide group - Amino acid or derivatives - Carboxylic acid derivative - Azacycle - Hydrocarbon derivative - Amine - Organic nitrogen compound - Organohalogen compound - Organochloride - Organofluoride - Organonitrogen compound - Organooxygen compound - Organic oxygen compound - Organic oxide - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as pyridinylpiperazines. These are compounds containing a pyridinylpiperazine skeleton, which consists of a pyridine linked (not fused) to a piperazine by a bond by a single bond that is not part of a 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)

CHUK Tchem Inhibitor of nuclear factor kappa-B kinase subunit alpha (1 Activities)

Discover Target: CHUK

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

IKBKB Tchem Inhibitor of nuclear factor kappa-B kinase subunit beta (3 Activities)

Discover Target: IKBKB

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

CHUK Tchem Inhibitor of nuclear factor kappa B kinase alpha subunit (3170 Activities)

Discover Target: CHUK

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

IKBKB Tchem Inhibitor of nuclear factor kappa B kinase beta subunit (5554 Activities)

Discover Target: IKBKB

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

IKBKE Tchem Inhibitor of nuclear factor kappa B kinase epsilon subunit (3311 Activities)

Discover Target: IKBKE

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

PBMC (10003 Activities)

Explore this target

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

Mechanisms of Action

Chemical and Physical Properties

• Molecular Weight: 560.000 g/mol
• XLogP3: 3.800
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 5
• Exact Mass: 559.19 Da
• Monoisotopic Mass: 559.19 Da
• Topological Polar Surface Area: 109.000 Ų
• Heavy Atom Count: 40
• Formal Charge: 0
• Complexity: 915.000
• 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