A-83-01

CS-578 · A 83-01, >=98% · A 83-01 · A83-01 · A-83-01 ，S7692 · CAS:909910-43-6 · A-83-01AB142092) · ALK5 Inhibitor IV

Identifikatoren & physikalische Daten

CAS No.	909910-43-6
Summenformel	C25H19N5S
Durchschnittliche Molmasse	421,5 g/mol
Monoisotopische Masse	421,1361168 g/mol
SMILES	Cc1cccc(-c2nn(C(=S)Nc3ccccc3)cc2-c2ccnc3ccccc23)n1
InChIKey	HIJMSZGHKQPPJS-UHFFFAOYSA-N
PubChem CID	16218924
ChEMBL	CHEMBL1170377
ChEBI	CHEBI:233322
EC No.	635-614-3
DTXSID	DTXSID60585065

XLogP	5
Polarare Oberfläche (TPSA)	87,7
H-Brücken-Donoren	1
H-Brücken-Akzeptoren	4
Frei drehbare Bindungen	3
Schwere Atome	31
Formalladung	0
Komplexität	609
Schmelzpunkt	111℃
Siedepunkt	590.0±60.0 °C(Predicted)
Dichte	1.27±0.1 g/cm3(Predicted)
Lagerbedingungen	-20°C
Löslichkeit	DMSO: soluble5mg/mL, clear (warmed)
Aggregatzustand	powder
pKa (Säurekonstante)	8.77±0.70(Predicted)
Farbe	white to beige
Stabilität	Stable for 2 years from date of purchase as supplied. Solutions in DMSO may be stored at -20° for up to 2 months.
InChI	InChI=1S/C25H19N5S/c1-17-8-7-13-23(27-17)24-21(19-14-15-26-22-12-6-5-11-20(19)22)16-30(29-24)25(31)28-18-9-3-2-4-10-18/h2-16H,1H3,(H,28,31)
InChIKey	HIJMSZGHKQPPJS-UHFFFAOYSA-N
SMILES	N1(C(NC2=CC=CC=C2)=S)C=C(C2C3C(N=CC=2)=CC=CC=3)C(C2=NC(C)=CC=C2)=N1

GHS-Einstufung	WarningH302 (97.4%): Harmful if swallowed [Warning Acute toxicity, oral]P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 39 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard Classes and Categories	Acute Tox. 4 (97.4%)
Wassergefährdungsklasse (WGK)	3
R-Sätze (R)	22-36/37/38
Gefahrensymbole	Xn
Sicherheitshinweise (S)	26-36
Lagerklasse	11 - Combustible Solids

A 83-01 is a selective inhibitor of TGF-β type I receptor. A 83-01 treatment increases tumor permeability.