PF-04457845

PF-04457845
Klinički podaci

Drugs.com	Monografija
Identifikatori
ATC kod	None
PubChem	CID 24771824
ChEMBL	CHEMBL1651534^Y
Hemijski podaci
Formula	C₂₃H₂₀F₃N₅O₂
Molarna masa	455,432
SMILES FC(F)(F)c1ccc(Oc2cccc(C=C3CCN(CC3)C(=O)Nc4cccnn4)c2)nc1
InChI InChI=1S/C23H20F3N5O2/c24-23(25,26)18-6-7-21(27-15-18)33-19-4-1-3-17(14-19)13-16-8-11-31(12-9-16)22(32)29-20-5-2-10-28-30-20/h1-7,10,13-15H,8-9,11-12H2,(H,29,30,32)^Y Key:BATCTBJIJJEPHM-UHFFFAOYSA-N^Y

PF-04457845 je organsko jedinjenje, koje sadrži 23 atoma ugljenika i ima molekulsku masu od 455,432 Da.

Osobine

Osobina	Vrednost
Broj akceptora vodonika	5
Broj donora vodonika	1
Broj rotacionih veza	5
Particioni koeficijent^[1] (ALogP)	4,4
Rastvorljivost^[2] (logS, log(mol/L))	-6,5
Polarna površina^[3] (PSA, Å²)	80,2

^ 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.