Details of the Drug

General Information of Drug (ID: DM25PQB)

Drug Name
HPPH
Synonyms
CHEMBL500853; SCHEMBL12722713; EX-A2655; 14-Ethyl-9-(1-(hexyloxy)ethyl)-4,8,13,18-tetramethyl-20-oxo-3-phorbinepropanoic acid; HY-13722; 3-Phorbinepropanoic acid, 14-ethyl-9-[1-(hexyloxy)ethyl]-4,8,13,18-tetramethyl-20-oxo-, (3S,4S)-; CS-0007752
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski):
2		 Molecular Weight 636.8
Logarithm of the Partition Coefficient Not Available
Rotatable Bond Count 11
Hydrogen Bond Donor Count 3
Hydrogen Bond Acceptor Count 8
Chemical Identifiers
Formula
C39H48N4O4
IUPAC Name
3-[(21S,22S)-11-ethyl-16-(1-hexoxyethyl)-4-hydroxy-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaen-22-yl]propanoic acid
Canonical SMILES
CCCCCCOC(C)C1=C(C2=NC1=CC3=NC(=CC4=C(C5=C(CC(=C6C(C(C(=C2)N6)C)CCC(=O)O)C5=N4)O)C)C(=C3C)CC)C
InChI
InChI=1S/C39H48N4O4/c1-8-10-11-12-15-47-24(7)36-22(5)30-17-29-21(4)26(13-14-35(45)46)38(42-29)27-16-34(44)37-23(6)31(43-39(27)37)18-32-25(9-2)20(3)28(40-32)19-33(36)41-30/h17-19,21,24,26,42,44H,8-16H2,1-7H3,(H,45,46)/t21-,24?,26-/m0/s1
InChIKey
PUUBADHCONCMPA-USOGPTGWSA-N
Cross-matching ID
PubChem CID
148160
CAS Number
149402-51-7
VARIDT ID
DR01581

Molecular Interaction Atlas of This Drug


Drug Transporter (DTP)
DTP Name DTP ID UniProt ID MOA REF
Breast cancer resistance protein (ABCG2) DTI7UX6 ABCG2_HUMAN Substrate [1]

Drug Off-Target (DOT)
DOT Name DOT ID UniProt ID Interaction REF
Cytochrome P450 2C9 (CYP2C9) OTGLBN29 CP2C9_HUMAN Regulation of Drug Effects [2]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 Substrate affinity of photosensitizers derived from chlorophyll-a: the ABCG2 transporter affects the phototoxic response of side population stem cell-like cancer cells to photodynamic therapy. Mol Pharm. 2010 Oct 4;7(5):1789-804.
2 Phenytoin metabolic ratio: a putative marker of CYP2C9 activity in vivo. Pharmacogenetics. 2001 Oct;11(7):587-96. doi: 10.1097/00008571-200110000-00005.