Temoporfin

Temoporfin
Klinički podaci

Drugs.com	Monografija
Identifikatori
CAS broj	122341-38-2^Y
ATC kod	L01XD05 (WHO)
PubChem	CID 60751
UNII	FU21S769PF^Y
KEGG	D06066^Y
Hemijski podaci
Formula	C₄₄H₃₂N₄O₄
Molarna masa	680,749
SMILES Oc1cccc(c1)c2c3CCc(n3)c(c4cccc(O)c4)c5ccc([nH]5)c(c6cccc(O)c6)c7ccc(n7)c(c8C=Cc2[nH]8)c9cccc(O)c9
InChI InChI=1S/C44H32N4O4/c49-29-9-1-5-25(21-29)41-33-13-15-35(45-33)42(26-6-2-10-30(50)22-26)37-17-19-39(47-37)44(28-8-4-12-32(52)24-28)40-20-18-38(48-40)43(36-16-14-34(41)46-36)27-7-3-11-31(51)23-27/h1-17,19,21-24,46-47,49-52H,18,20H2/b41-33-,41-34-,42-35-,42-37-,43-36-,43-38-,44-39-,44-40-^Y Key:LYPFDBRUNKHDGX-LWQDQPMZSA-N^Y

Temoporfin je organsko jedinjenje, koje sadrži 44 atoma ugljenika i ima molekulsku masu od 680,749 Da.

Osobine

Osobina	Vrednost
Broj akceptora vodonika	6
Broj donora vodonika	6
Broj rotacionih veza	4
Particioni koeficijent^[1] (ALogP)	9,9
Rastvorljivost^[2] (logS, log(mol/L))	-12,4
Polarna površina^[3] (PSA, Å²)	138,3

^ Ghose, A.K.; Viswanadhan V.N. & Wendoloski, J.J. (1998). „Prediction of Hydrophobic (Lipophilic) Properties of Small Organic Molecules Using Fragment Methods: An Analysis of AlogP and CLogP Methods”. J. Phys. Chem. A. 102: 3762—3772. doi:10.1021/jp980230o.
^ Tetko IV, Tanchuk VY, Kasheva TN, Villa AE (2001). „Estimation of Aqueous Solubility of Chemical Compounds Using E-State Indices”. Chem Inf. Comput. Sci. 41: 1488—1493. PMID 11749573. doi:10.1021/ci000392t.
^ Ertl P.; Rohde B.; Selzer P. (2000). „Fast calculation of molecular polar surface area as a sum of fragment based contributions and its application to the prediction of drug transport properties”. J. Med. Chem. 43: 3714—3717. PMID 11020286. doi:10.1021/jm000942e.

Hardman JG, Limbird LE, Gilman AG (2001). Goodman & Gilman's The Pharmacological Basis of Therapeutics (10. изд.). New York: McGraw-Hill. ISBN 0071354697. doi:10.1036/0071422803.
Thomas L. Lemke; David A. Williams, ур. (2007). Foye's Principles of Medicinal Chemistry (6. изд.). Baltimore: Lippincott Willams & Wilkins. ISBN 0781768799.