RSV604 - ≥99% , Nucleoprotein inhibitor, CAS No.676128-63-5, Nucleoprotein inhibitor

CAS: 676128-63-5 Cat. No.: R412405 분자식: C₂₂H₁₇FN₄O₂ 분자량: 388.39 PubChem CID: 5279172

GRADE & PURITY ≥99%

Synonyms

(S)-N-(2-Fluorophenyl)-N'-(2-oxo-5-phenyl-2,3-dihydro-1H-benzo(E)(1,4)diazepin-3-yl)urea | 1-(2-fluorophenyl)-3-[(3S)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]urea | MS-26434 | NCGC00510789-01 | BCB12863 | Urea, N-((3S)-2,3-dihydro-2-oxo-5-phenyl

Storage

Protected from light,Store at -20°C

Shipped In

Ice chest + Ice pads

개요

Information

RSV604 RSV604 (A-60444), a novel benzodiazepine, is an inhibitor of respiratory syncytial virus (RSV) with EC50 of 0.86 μM. RSV604 has significant potential for the effective treatment of RSV disease. Phase 2.

Targets

RSV (Cell-free assay) 0.86 μM(EC50)

Specifications

동의어

(S)-N-(2-Fluorophenyl)-N'-(2-oxo-5-phenyl-2,3-dihydro-1H-benzo(E)(1,4)diazepin-3-yl)urea | 1-(2-fluorophenyl)-3-[(3S)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]urea | MS-26434 | NCGC00510789-01 | BCB12863 | Urea, N-((3S)-2,3-dihydro-2-oxo-5-phenyl

사양 및 순도

≥99%

생화학 및 생리적 메커니즘

RSV604 (A-60444), a novel benzodiazepine, is an inhibitor of respiratory syncytial virus (RSV) with EC50 of 0.86 μM. RSV604 has significant potential for the effective treatment of RSV disease. Phase 2.

보관 조건

Protected from light,Store at -20°C

배송

Ice chest + Ice pads

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작업 유형

INHIBITOR

작동 메커니즘

Nucleoprotein inhibitor

순수함

≥99%

제품 특성

• ALogP: 3.3

이름과 식별자

• Pubchem Sid: 504763293
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504763293
• 정식 스마일: C1=CC=C(C=C1)C2=NC(C(=O)NC3=CC=CC=C32)NC(=O)NC4=CC=CC=C4F
• IUPAC Name: 1-(2-fluorophenyl)-3-[(3S)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]urea
• InChIKey: MTPVBMVUENFFLL-HXUWFJFHSA-N
• INCHI: 1S/C22H17FN4O2/c23-16-11-5-7-13-18(16)25-22(29)27-20-21(28)24-17-12-6-4-10-15(17)19(26-20)14-8-2-1-3-9-14/h1-13,20H,(H,24,28)(H2,25,27,29)/t20-/m1/s1
• 이성체 SMILES: C1=CC=C(C=C1)C2=N[C@@H](C(=O)NC3=CC=CC=C32)NC(=O)NC4=CC=CC=C4F
• PubChem CID: 5279172
• 분자량: 388.39

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • 분류 Benzodiazepines
      • Subclass 1,4-benzodiazepines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• 분류: Benzodiazepines
• Subclass: 1,4-benzodiazepines
• Intermediate Tree Nodes: Not available
• Direct Parent: 1,4-benzodiazepines
• Alternative Parents: N-phenylureas Alpha amino acids and derivatives Fluorobenzenes Aryl fluorides Ureas Secondary carboxylic acid amides Lactams Ketimines Propargyl-type 1,3-dipolar organic compounds Azacyclic compounds Organofluorides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 1,4-benzodiazepine - Alpha-amino acid or derivatives - N-phenylurea - Fluorobenzene - Halobenzene - Aryl fluoride - Aryl halide - Monocyclic benzene moiety - Benzenoid - Carboxamide group - Urea - Secondary carboxylic acid amide - Ketimine - Lactam - Azacycle - Carboxylic acid derivative - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Imine - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Carbonyl group - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Aromatic heteropolycyclic compound
• 설명: This compound belongs to the class of organic compounds known as 1,4-benzodiazepines. These are organic compounds containing a benzene ring fused to a 1,4-azepine.
• 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

관련 대상(인간)

CYP2D6 Tclin Cytochrome P450 2D6 (33882 Activities)

Discover Target: CYP2D6

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

CYP1A2 Tchem Cytochrome P450 1A2 (26471 Activities)

Discover Target: CYP1A2

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

CYP2C9 Tchem Cytochrome P450 2C9 (32119 Activities)

Discover Target: CYP2C9

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

CYP2C19 Tchem Cytochrome P450 2C19 (29246 Activities)

Discover Target: CYP2C19

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

CYP3A4 Tclin Cytochrome P450 3A4 (53859 Activities)

Discover Target: CYP3A4

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

Liver microsomes (16955 Activities)

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관련 대상(비인간)

Hdac6 Histone deacetylase 6 (222 Activities)

Discover Target: Hdac6

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

Human respirovirus 3 (1674 Activities)

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Rattus norvegicus (775804 Activities)

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

Respiratory syncytial virus (3434 Activities)

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

Human respirovirus 1 (22 Activities)

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

MDCK (10148 Activities)

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

rep Replicase polyprotein 1ab (378 Activities)

Discover Target: rep

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

Bovine orthopneumovirus (1 Activities)

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

Metapneumovirus (1 Activities)

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

Pneumonia virus of mice 15 (1 Activities)

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

Serum (58 Activities)

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작용 메커니즘

화학 및 물리적 특성

• 용해성: Solubility (25°C) In vitro DMSO: 78 mg/mL (200.82 mM); Ethanol: 9 mg/mL (23.17 mM); Water: ˂1 mg/mL；DMSO: 20 mg/mL, clear
• 감도: Light sensitive
• 분자량: 388.400 g/mol
• XLogP3: 3.300
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 388.134 Da
• Monoisotopic Mass: 388.134 Da
• Topological Polar Surface Area: 82.600 Ų
• Heavy Atom Count: 29
• Formal Charge: 0
• Complexity: 634.000
• 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