UNC0631 - ≥98% , CAS No.1320288-19-4

CAS: 1320288-19-4 Cat. No.: U338498 분자식: C₃₇H₆₁N₇O₂ 분자량: 635.93 PubChem CID: 53315868

등급 & 순도 ≥98%

Synonyms

UNC 0631 | N-[1-(Cyclohexylmethyl)-4-piperidinyl]-2-[hexahydro-4-(1-methylethyl)-1H-1,4-diazepin-1-yl]-6-methoxy-7-[3-(1-piperidinyl)propoxy]-4-quinazolinamine

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

개요

UNC 0631 is a potent histone methyltransferase G9a inhibitor with an IC50 of 4 nM. UNC 0631 potently reduces H3K9me2 levels in MDA-MB-231 cells with an IC50 of 25 nM.

사양

동의어

UNC 0631 | N-[1-(Cyclohexylmethyl)-4-piperidinyl]-2-[hexahydro-4-(1-methylethyl)-1H-1,4-diazepin-1-yl]-6-methoxy-7-[3-(1-piperidinyl)propoxy]-4-quinazolinamine

사양 및 순도

≥98%

보관 조건

Store at -20°C

배송

Ice chest + Ice pads

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순수함

≥98%

제품 특성

pKa

pKₐ: 9.34 (Predicted)

이름과 식별자

Pubchem Sid

528767586

정식 스마일

CC(C)N1CCCN(CC1)C2=NC3=CC(=C(C=C3C(=N2)NC4CCN(CC4)CC5CCCCC5)OC)OCCCN6CCCCC6

IUPAC Name

N-[1-(cyclohexylmethyl)piperidin-4-yl]-6-methoxy-7-(3-piperidin-1-ylpropoxy)-2-(4-propan-2-yl-1,4-diazepan-1-yl)quinazolin-4-amine

InChIKey

XFAXSWXKPQWHDW-UHFFFAOYSA-N

INCHI

1S/C37H61N7O2/c1-29(2)43-19-10-20-44(24-23-43)37-39-33-27-35(46-25-11-18-41-16-8-5-9-17-41)34(45-3)26-32(33)36(40-37)38-31-14-21-42(22-15-31)28-30-12-6-4-7-13-30/h26-27,29-31H,4-25,28H2,1-3H3,(H,38,39,40)

이성체 SMILES

CC(C)N1CCCN(CC1)C2=NC3=CC(=C(C=C3C(=N2)NC4CCN(CC4)CC5CCCCC5)OC)OCCCN6CCCCC6

PubChem CID

53315868

분자량

635.93

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • 분류 Diazanaphthalenes
      • Subclass Benzodiazines
        • Level5 Quinazolines
          • Level6 Quinazolinamines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• 분류: Diazanaphthalenes
• Subclass: Benzodiazines
• Intermediate Tree Nodes: Quinazolines
• Direct Parent: Quinazolinamines
• Alternative Parents: Dialkylarylamines Anisoles Aminopyrimidines and derivatives Alkyl aryl ethers 1,4-diazepanes Piperidines Imidolactams Heteroaromatic compounds Trialkylamines Azacyclic compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Quinazolinamine - Anisole - Phenol ether - Dialkylarylamine - 1,4-diazepane - Alkyl aryl ether - Aminopyrimidine - Diazepane - Pyrimidine - Piperidine - Benzenoid - Imidolactam - Heteroaromatic compound - Tertiary aliphatic amine - Tertiary amine - Ether - Azacycle - Hydrocarbon derivative - Organic oxygen compound - Organooxygen compound - Organonitrogen compound - Amine - Organic nitrogen compound - Aromatic heteropolycyclic compound
• 설명: This compound belongs to the class of organic compounds known as quinazolinamines. These are heterocyclic aromatic compounds containing a quianazoline moiety substituted by one or more amine groups.
• 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)

EHMT2 Tchem Histone-lysine N-methyltransferase EHMT2 (8 Activities)

Discover Target: EHMT2

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

PC-3 (62116 Activities)

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

HCT-116 (91556 Activities)

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

HepG2 (196354 Activities)

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

MDA-MB-231 (73002 Activities)

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

CWR22R (2180 Activities)

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

IMR-90 (216 Activities)

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

EHMT2 Tchem Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 (93046 Activities)

Discover Target: EHMT2

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

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

rep Replicase polyprotein 1ab (378 Activities)

Discover Target: rep

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

작용 메커니즘

화학 및 물리적 특성

• 용해성: Soluble in 1:1EtOH:PBS(pH7.2) (~0.5 mg/ml), ethanol (~30 mg/ml), DMSO (~5 mg/ml), and DMF (~30 mg/ml).
• 굴절률: n20D1.58 (Predicted)
• 끓는점(°C): ~763.4° C at 760 mmHg (Predicted)
• 분자량: 635.900 g/mol
• XLogP3: 7.400
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 9
• Rotatable Bond Count: 12
• Exact Mass: 635.489 Da
• Monoisotopic Mass: 635.489 Da
• Topological Polar Surface Area: 69.200 Ų
• Heavy Atom Count: 46
• Formal Charge: 0
• Complexity: 861.000
• 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