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
UNII
DOB7Y3RSX0
DrugBank ID
DB15243
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.