Tiludronic Acid

ACPMD · C08141 · ME-3737 · C1-TMBP · Tiludronic · TILUDRONIC ACID · Tilundronic Acid · Tiludronic acid disodium

Identifikatoren & physikalische Daten

CAS No.	89987-06-4
Summenformel	C7H9ClO6P2S
Durchschnittliche Molmasse	318,61 g/mol
Monoisotopische Masse	317,92835995 g/mol
SMILES	O=P(O)(O)C(Sc1ccc(Cl)cc1)P(=O)(O)O
InChIKey	DKJJVAGXPKPDRL-UHFFFAOYSA-N
PubChem CID	60937
ChEMBL	CHEMBL1350
ChEBI	CHEBI:9598
EC No.	618-322-0
DTXSID	DTXSID10237966

XLogP	-0,3
Polarare Oberfläche (TPSA)	140
H-Brücken-Donoren	4
H-Brücken-Akzeptoren	7
Frei drehbare Bindungen	4
Schwere Atome	17
Formalladung	0
Komplexität	324
Arzneimittel	Pharmaceuticals -> Listed in ZINC15
LogP (Verteilungskoeffizient)	-0.6
Löslichkeit	6.97e+00 g/LH2O: >10mg/mL, clear
Human Drugs	Breast FeedingLactationBisphosphonatesBone Density Conservation AgentsDiphosphonates
Animal Drugs	Pharmaceuticals -> UK Veterinary Medicines Directorate List
Physical Description	Solid
Schmelzpunkt	174-177 °C
Siedepunkt	600.7±65.0 °C(Predicted)
Dichte	1.82±0.1 g/cm3(Predicted)
Lagerbedingungen	room temp
pKa (Säurekonstante)	pK1 10.85pK2 6.90pK3 2.95pK4 1.30(at 25℃)
Aggregatzustand	powder
Farbe	white to off-white
InChI	1S/C7H9ClO6P2S.2Na.H2O/c8-5-1-3-6(4-2-5)17-7(15(9,10)11)16(12,13)14/h1-4,7H,(H2,9,10,11)(H2,12,13,14)1H2/q2*+1/p-2
InChIKey	SZVJRJRMQCKFON-UHFFFAOYSA-L
SMILES	O.[Na+].[Na+].OP([O-])(=O)C(Sc1ccc(Cl)cc1)P(O)([O-])=O

Drug Induced Liver Injury	Drug-Induced Liver Injury Severity and Toxicity (DILIst)tiludronateDILI NegativeOralDOI:10.1016/j.drudis.2019.09.022
Effects During Pregnancy and Lactation	◉ Summary of Use during Lactation
Wassergefährdungsklasse (WGK)	3
Lagerklasse	11 - Combustible Solids