Hematoporphyrin dihydrochlorideProduct ingredient for Hemoporfin
- Name
- Hematoporphyrin dihydrochloride
- Drug Entry
- Hemoporfin
Hemoporfin is under investigation in clinical trial NCT03125057 (A Pilot Study of Hemoporfin PDT in Children With Port-wine Stain).
- Accession Number
- DBSALT003149
- Structure
Structure for Hematoporphyrin dihydrochloride (DBSALT003149)
- Synonyms
- Hematoporphyrin hydrochloride
- External IDs
- 241-699-4
- UNII
- O535A6S0T2
- CAS Number
- 17696-69-4
- Weight
- Average: 671.62
Monoisotopic: 670.2324904 - Chemical Formula
- C34H40Cl2N4O6
- InChI Key
- QCLJGYHFHNRFIL-UDHHKLSBSA-N
- InChI
- InChI=1S/C34H38N4O6.2ClH/c1-15-21(7-9-31(41)42)27-14-28-22(8-10-32(43)44)16(2)24(36-28)12-29-34(20(6)40)18(4)26(38-29)13-30-33(19(5)39)17(3)25(37-30)11-23(15)35-27;;/h11-14,19-20,36-37,39-40H,7-10H2,1-6H3,(H,41,42)(H,43,44);2*1H/b23-11-,24-12-,25-11-,26-13-,27-14-,28-14-,29-12-,30-13-;;
- IUPAC Name
- 3-[20-(2-carboxyethyl)-10,15-bis(1-hydroxyethyl)-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),4,6,8,10,12,14,16(22),17,19-undecaen-4-yl]propanoic acid dihydrochloride
- SMILES
- Cl[H].Cl[H].CC(O)C1=C2NC(\C=C3/N=C(/C=C4\N\C(=C/C5=N/C(=C\2)/C(C)=C5C(C)O)C(C)=C4CCC(O)=O)C(CCC(O)=O)=C3C)=C1C
- External Links
- ChemSpider
- 19988832
- ChEMBL
- CHEMBL1319648
- Predicted Properties
Property Value Source logP 4.45 Chemaxon pKa (Strongest Acidic) 3.75 Chemaxon pKa (Strongest Basic) 5.06 Chemaxon Physiological Charge -2 Chemaxon Hydrogen Acceptor Count 8 Chemaxon Hydrogen Donor Count 6 Chemaxon Polar Surface Area 172.42 Å2 Chemaxon Rotatable Bond Count 8 Chemaxon Refractivity 166.91 m3·mol-1 Chemaxon Polarizability 69.24 Å3 Chemaxon Number of Rings 5 Chemaxon Bioavailability 0 Chemaxon Rule of Five No Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule Yes Chemaxon