AZD 3147 - ≥98%(HPLC) , CAS No.1101810-02-9

CAS: 1101810-02-9 Cat. No.: A287930 분자식: C₂₄H₃₁N₅O₄S₂ 분자량: 517.66 PubChem CID: 25168990

GRADE & PURITY ≥98%(HPLC)

Synonyms

N-[4-[4-[1-(Cyclopropylsulfonyl)cyclopropyl]-6-[(3S)-3-methyl-4-morpholinyl]-2-pyrimidinyl]phenyl]-N'-(2-hydroxyethyl)thiourea

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

동의어

N-[4-[4-[1-(Cyclopropylsulfonyl)cyclopropyl]-6-[(3S)-3-methyl-4-morpholinyl]-2-pyrimidinyl]phenyl]-N'-(2-hydroxyethyl)thiourea

사양 및 순도

≥98%(HPLC)

생화학 및 생리적 메커니즘

Potent and selective dual mTORC1 and 2 inhibitor (IC50= 1.5 nM). Exhibits >300-fold selectivity for mTOR over PI 3-kinase isoforms. Orally bioavailable.

보관 조건

Store at -20°C

배송

Ice chest + Ice pads

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작업 유형

INHIBITOR

순수함

≥98%(HPLC)

이름과 식별자

• Pubchem Sid: 528763201
• 정식 스마일: CC1COCCN1C2=NC(=NC(=C2)C3(CC3)S(=O)(=O)C4CC4)C5=CC=C(C=C5)NC(=S)NCCO
• IUPAC Name: 1-[4-[4-(1-cyclopropylsulfonylcyclopropyl)-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]-3-(2-hydroxyethyl)thiourea
• InChIKey: JWGVUDPAMQEIJU-INIZCTEOSA-N
• INCHI: 1S/C24H31N5O4S2/c1-16-15-33-13-11-29(16)21-14-20(24(8-9-24)35(31,32)19-6-7-19)27-22(28-21)17-2-4-18(5-3-17)26-23(34)25-10-12-30/h2-5,14,16,19,30H,6-13,15H2,1H3,(H2,25,26,34)/t16-/m0/s1
• 이성체 SMILES: C[C@H]1COCCN1C2=NC(=NC(=C2)C3(CC3)S(=O)(=O)C4CC4)C5=CC=C(C=C5)NC(=S)NCCO
• PubChem CID: 25168990
• 분자량: 517.66

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • 분류 Benzene and substituted derivatives
      • Subclass N-phenylthioureas

• Kingdom: Organic compounds
• Superclass: Benzenoids
• 분류: Benzene and substituted derivatives
• Subclass: N-phenylthioureas
• Intermediate Tree Nodes: Not available
• Direct Parent: N-phenylthioureas
• Alternative Parents: Dialkylarylamines Aminopyrimidines and derivatives Morpholines Imidolactams Sulfones Heteroaromatic compounds Thioureas Oxacyclic compounds Dialkyl ethers Azacyclic compounds Alkanolamines Primary alcohols Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: N-phenylthiourea - Dialkylarylamine - Aminopyrimidine - Morpholine - Oxazinane - Pyrimidine - Imidolactam - Heteroaromatic compound - Sulfone - Sulfonyl - Thiourea - Oxacycle - Azacycle - Dialkyl ether - Ether - Alkanolamine - Organoheterocyclic compound - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Alcohol - Organic oxide - Organosulfur compound - Primary alcohol - Amine - Hydrocarbon derivative - Organic nitrogen compound - Aromatic heteromonocyclic compound
• 설명: This compound belongs to the class of organic compounds known as n-phenylthioureas. These are compounds containing a N-phenylthiourea moiety, which is structurally characterized by a phenyl group linked to one nitrogen atom of a thiourea group.
• 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)

MTOR Tclin Serine/threonine-protein kinase mTOR (1 Activities)

Discover Target: MTOR

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

PIK3CD Tclin PI3-kinase p110-delta subunit (6699 Activities)

Discover Target: PIK3CD

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

MTOR Tclin Serine/threonine-protein kinase mTOR (13850 Activities)

Discover Target: MTOR

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

PIK3CG Tclin PI3-kinase p110-gamma subunit (5411 Activities)

Discover Target: PIK3CG

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

PIK3CB Tchem PI3-kinase p110-beta subunit (4044 Activities)

Discover Target: PIK3CB

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

관련 대상(비인간)

PIK3CA PI3-kinase p110-alpha subunit (51 Activities)

Discover Target: PIK3CA

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

Canis familiaris (36305 Activities)

Explore this target

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

Mus musculus (284745 Activities)

Explore this target

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

작용 메커니즘

화학 및 물리적 특성

• 용해성: Solvent:DMSO, Max Conc. mg/mL: 51.77, Max Conc. mM: 100; Solvent:1eq. HCl, Max Conc. mg/mL: 51.77, Max Conc. mM: 100
• 분자량: 517.700 g/mol
• XLogP3: 1.400
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 8
• Exact Mass: 517.182 Da
• Monoisotopic Mass: 517.182 Da
• Topological Polar Surface Area: 157.000 Ų
• Heavy Atom Count: 35
• Formal Charge: 0
• Complexity: 852.000
• 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