RB-101

RB-101
Klinički podaci

Drugs.com	Monografija
Identifikatori
CAS broj	135949-60-9^Y
ATC kod	None
PubChem	CID 119600
Sinonimi	RB-101; phenylmethyl (2S)-2-[(2-([(2S)-2-amino-4-methylsulfanylbutyl]disulfanylmethyl)-3-phenylpropanoyl)amino]-3-phenylpropanoate
Hemijski podaci
Formula	C₃₁H₃₈N₂O₃S₃
Molarna masa	582,840
SMILES CSCC[C@H](N)CSSCC(Cc1ccccc1)C(=O)N[C@@H](Cc2ccccc2)C(=O)OCc3ccccc3
InChI InChI=1S/C31H38N2O3S3/c1-37-18-17-28(32)23-39-38-22-27(19-24-11-5-2-6-12-24)30(34)33-29(20-25-13-7-3-8-14-25)31(35)36-21-26-15-9-4-10-16-26/h2-16,27-29H,17-23,32H2,1H3,(H,33,34)/t27?,28-,29-/m0/s1^Y Key:QXXMSEVVNUSHKJ-KEKPXRHTSA-N^Y

RB-101 je organsko jedinjenje, koje sadrži 31 atom ugljenika i ima molekulsku masu od 582,840 Da.

Osobine

Osobina	Vrednost
Broj akceptora vodonika	7
Broj donora vodonika	2
Broj rotacionih veza	18
Particioni koeficijent^[1] (ALogP)	5,9
Rastvorljivost^[2] (logS, log(mol/L))	-10,3
Polarna površina^[3] (PSA, Å²)	157,3

^ 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.