JQ1

JQ1
Klinički podaci

Drugs.com	Monografija
Identifikatori
CAS broj	1268524-70-4^Y
ATC kod	None
PubChem	CID 46907787
Hemijski podaci
Formula	C₂₃H₂₅ClN₄O₂S
Molarna masa	456,988
SMILES Cc1sc2c(C(=NC(CC(=O)OC(C)(C)C)c3nnc(C)n23)c4ccc(Cl)cc4)c1C
InChI InChI=1S/C23H25ClN4O2S/c1-12-13(2)31-22-19(12)20(15-7-9-16(24)10-8-15)25-17(11-18(29)30-23(4,5)6)21-27-26-14(3)28(21)22/h7-10,17H,11H2,1-6H3^Y Key:DNVXATUJJDPFDM-UHFFFAOYSA-N^Y

JQ1 je organsko jedinjenje, koje sadrži 23 atoma ugljenika i ima molekulsku masu od 456,988 Da.

Osobine

Osobina	Vrednost
Broj akceptora vodonika	5
Broj donora vodonika	0
Broj rotacionih veza	5
Particioni koeficijent^[1] (ALogP)	5,0
Rastvorljivost^[2] (logS, log(mol/L))	-8,5
Polarna površina^[3] (PSA, Å²)	97,6

^ 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.