Name
KW-2450
Drug Entry
KW-2450 free base
Accession Number
DBSALT003164
Structure
Thumb
Synonyms
Not Available
External IDs
KW-2450
UNII
2TRH1EX32K
CAS Number
1360433-93-7
Weight
Average: 687.83
Monoisotopic: 687.218526279
Chemical Formula
C35H37N5O6S2
InChI Key
SIJKXSMUXNJNQM-HRNDJLQDSA-N
InChI
InChI=1S/C28H29N5O3S.C7H8O3S/c1-19-10-15-37-27(19)28(36)29-25-16-20(17-32-11-13-33(14-12-32)26(35)18-34)6-7-21(25)8-9-24-22-4-2-3-5-23(22)30-31-24;1-6-2-4-7(5-3-6)11(8,9)10/h2-10,15-16,34H,11-14,17-18H2,1H3,(H,29,36)(H,30,31);2-5H,1H3,(H,8,9,10)/b9-8+;
IUPAC Name
4-methylbenzene-1-sulfonic acid; N-(5-{[4-(2-hydroxyacetyl)piperazin-1-yl]methyl}-2-[(1E)-2-(1H-indazol-3-yl)ethenyl]phenyl)-3-methylthiophene-2-carboxamide
SMILES
CC1=CC=C(C=C1)S(O)(=O)=O.CC1=C(SC=C1)C(=O)NC1=CC(CN2CCN(CC2)C(=O)CO)=CC=C1\C=C\C1=NNC2=CC=CC=C12
ChemSpider
64854132
Predicted Properties
PropertyValueSource
logP3.59ChemAxon
pKa (Strongest Acidic)13.42ChemAxon
pKa (Strongest Basic)6.25ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area101.56 Å2ChemAxon
Rotatable Bond Count8ChemAxon
Refractivity149.11 m3·mol-1ChemAxon
Polarizability57.17 Å3ChemAxon
Number of Rings6ChemAxon
Bioavailability1ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon