Talaporfin SodiumProduct ingredient for Talaporfin

Name
Talaporfin Sodium
Drug Entry
Talaporfin

Talaporfin has been investigated for the treatment of Port-Wine Stain and Benign Prostatic Hyperplasia.

Accession Number
DBSALT002082
Structure
Thumb
Synonyms
Not Available
UNII
L63605PZ70
CAS Number
220201-34-3
Weight
Average: 799.699
Monoisotopic: 799.21820491
Chemical Formula
C38H37N5Na4O9
InChI Key
KPALSRNVSRWOPA-YJFNSWLASA-J
InChI
InChI=1S/C38H41N5O9.4Na/c1-7-20-16(3)24-12-26-18(5)22(9-10-32(45)46)35(42-26)23(11-31(44)41-30(37(49)50)15-33(47)48)36-34(38(51)52)19(6)27(43-36)14-29-21(8-2)17(4)25(40-29)13-28(20)39-24;;;;/h7,12-14,18,22,30,39,43H,1,8-11,15H2,2-6H3,(H,41,44)(H,45,46)(H,47,48)(H,49,50)(H,51,52);;;;/q;4*+1/p-4/b24-12-,25-13-,26-12-,27-14-,28-13-,29-14-,35-23-,36-23-;;;;/t18-,22-,30-;;;;/m0..../s1
IUPAC Name
tetrasodium (2S)-2-{2-[(4S,5S)-20-carboxy-4-(2-carboxyethyl)-10-ethenyl-15-ethyl-5,9,14,19-tetramethyl-21,22,23,24-tetraazapentacyclo[16.2.1.1^{3,6}.1^{8,11}.1^{13,16}]tetracosa-1,3(24),6,8,10,12,14,16(22),17,19-decaen-2-yl]acetamido}butanedioate
SMILES
[Na+].[Na+].[Na+].[Na+].CCC1=C(C)\C2=C\C3=C(C=C)C(C)=C(N3)\C=C3/N=C([C@@H](CCC([O-])=O)[C@@H]3C)/C(/CC(=O)N[C@@H](CC([O-])=O)C([O-])=O)=C3\N\C(=C/C1=N2)C(C)=C3C([O-])=O
External Links
ChemSpider
16737133
ChEMBL
CHEMBL2107806
Predicted Properties
PropertyValueSource
Water Solubility0.0163 mg/mLALOGPS
logP4.2ALOGPS
logP2.58ChemAxon
logS-4.7ALOGPS
pKa (Strongest Acidic)2.79ChemAxon
pKa (Strongest Basic)5.45ChemAxon
Physiological Charge-4ChemAxon
Hydrogen Acceptor Count11ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area246.98 Å2ChemAxon
Rotatable Bond Count12ChemAxon
Refractivity232.58 m3·mol-1ChemAxon
Polarizability73.91 Å3ChemAxon
Number of Rings5ChemAxon
Bioavailability0ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon