PPIase-Parvulin Inhibitor

HCID 643974

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Basic information

CAS: 64005-90-9
Standard SMILES: CCOC(=O)CN1C(=O)c2ccc3c4c(ccc(c24)C1=O)C(=O)N(CC(=O)OCC)C3=O
InChIKey: WNKQGFNIIHNGQM-UHFFFAOYSA-N
Molecular formula: C22H18N2O8
Average molar mass: 438.4 g/mol
Monoisotopic mass: 438.10631554

Overview

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Names & identifiers

Preferred name: PPIase-Parvulin Inhibitor
IUPAC: ethyl 2-[13-(2-ethoxy-2-oxoethyl)-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]acetate
English name: Diethyl-1,3,6,8-tetrahydro-1,3,6,8-tetraoxobenzo[imn][3,8]phenanthroline-2,7-diacetate
Molecular formula: C22H18N2O8
Molecular weight: 438.39

Names & synonyms

PPIase-Parvulin Inhibitor64005-90-9CHEMBL2409076Diethyl 2,2'-(1,3,6,8-tetraoxo-1,3,6,8-tetrahydrobenzo[lmn][3,8]phenanthroline-2,7-diyl)diacetateHIC 016Cphenanthroline-2,7-diacetateSCHEMBL442751orb1306084DTXSID00349244C22H18N2O8phenanthroline-(2H,7H)-diacetatePiB, >=98% (HPLC)

Show more names

PIBPiB >=98% (HPLC)WNKQGFNIIHNGQM-UHFFFAOYSA-NPPIase-Parvulin Inhibitor - CAS 64005-90-9 - CalbiochemDiethyl-1,3,6,8-tetrahydro-1,3,6,8-tetraoxobenzo[imn][3,8]phenanthroline-2,7-diacetatePPIase-Parvulin inhibitor,Inhibitor,PPIase Parvulin Inhibitor,PPIaseParvulin Inhibitor,inhibitBenzo[lmn][3,8]phenanthroline-2,7-diacetic acid, 1,3,6,8-tetrahydro-1,3,6,8-tetraoxo-, 2,7-diethyl ester

EX-A9587BDBM50437711MFCD00333607NSC754148AKOS040744987CCG-222565NSC-754148NCGC00487158-02

Database identifiers

CAS: 64005-90-9
PubChem CID: 643974
DTXSID: DTXSID00349244
ChEMBL: CHEMBL2409076
Nikkaji: J1.980.401A

Properties

Computed structural properties

XLogP: 1.7
Topological polar surface area: 127 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 8
Rotatable bonds: 8
Heavy atoms: 32
Formal charge: 0
Complexity: 752

Physicochemical properties

storage temp.: 2 · 2-8°C
solubility: 1 · DMSO: soluble1-2mg/mL (warmed)
form: Brownish solid
color: white to light brown
InChI: InChI=1S/C18H18N2O8/c1-3-23-15(21)9-19-25-11-5-7-13-18-14(8-6-12(26-19)17(11)18)28-20(27-13)10-16(22)24-4-2/h5-8H,3-4,9-10H2,1-2H3
InChIKey: RUZSTTGSEVILES-UHFFFAOYSA-N
SMILES: C12=CC=C3C4C1=C(C=CC=4ON(CC(OCC)=O)O3)ON(CC(OCC)=O)O2
UNSPSC Code: 12352200 · 12352200
NACRES: 77 · NA.77
Symbol(GHS): 9 · GHS09
Signal word: Warning
Hazard statements: 400 · H400
Precautionary statements: 273 · P273-P391-P501
Hazard Codes: N
Risk Statements: 50 · 50
Safety Statements: 61 · 61
WGK Germany: 3 · 3
Storage Class: 11 · 11 - Combustible Solids

Safety & regulation

Safety data

wgk: 3
risk_code: 50
Signal word: Warning
Symbol(GHS): GHS09
hazard_code: N
safety_code: 61
Storage Class: 11 - Combustible Solids
Hazard statements: H400
Precautionary statements: P273-P391-P501

Chemistry & industry

Applications · 1 item

UsesPPIase-Parvulin inhibitor (compound B) is a cell-permeable inhibitor targeting PPIase Pin1 and Par14, with IC50s of 1.5 and 1.0 μM, respectively. PPIase-Parvulin inhibitor has anticancer activity and inhibits the growth and proliferation of mouse embryonic fibroblasts (MEFs)[1].

Suppliers17 total

武汉英诺医药科技有限公司+86-027-59232304 15387063101 · [email protected]

Aladdin Scientific[email protected]

安耐吉化学&3A（安徽泽升科技有限公司）021-58432009 400-005-6266 · [email protected]

河南阿尔法化工有限公司0371-55013243 15324716602 · [email protected]

MedBio脉铂医药021-69568360 18916172912 · [email protected]

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