Dalbavancin

Dalbavancin
Klinički podaci

Drugs.com	Monografija
Identifikatori
CAS broj	171500-79-1^Y
ATC kod	J01XA04 (WHO)
PubChem	CID 16134410
ChemSpider	23340937^Y
UNII	808UI9MS5K^Y
ChEMBL	CHEMBL527063^Y
Hemijski podaci
Formula	C₈₈H₁₀₀Cl₂N₁₀O₂₈
Molarna masa	1816,692
SMILES CN[C@H]1\C(=N/[C@@H]2Cc3ccc(Oc4cc5cc(Oc6ccc(cc6Cl)[C@@H](O)[C@@H]7\N=C(\O)/[C@H](\N=C(\O)/[C@@H]5\N=C(\O)/[C@@H](\N=C/2\O)c8cc(Oc9ccc1cc9O)cc(O)c8Cl)c%10ccc(O)c(c%10)c%11c(O[C@H]%12O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]%12O)cc(O)cc%11[C@H](\N=C/7\O)\C(=N\CCCN(C)C)\O)c4O[C@@H]%13O[C@@H]([C@@H](O)[C@H](O)[C@H]%13\N=C(/O)\CCCCCCCCC(C)C)C(=O)O)cc3)\O
InChI InChI=1S/C88H100Cl2N10O28/c1-38(2)13-10-8-6-7-9-11-14-61(106)94-70-73(109)75(111)78(86(120)121)128-87(70)127-77-58-31-43-32-59(77)124-55-23-19-42(29-50(55)89)71(107)69-85(119)98-67(80(114)92-25-12-26-100(4)5)48-33-44(102)34-57(125-88-76(112)74(110)72(108)60(37-101)126-88)62(48)47-28-40(17-22-52(47)103)65(82(116)99-69)95-83(117)66(43)96-84(118)68-49-35-46(36-54(105)63(49)90)123-56-24-18-41(30-53(56)104)64(91-3)81(115)93-51(79(113)97-68)27-39-15-20-45(122-58)21-16-39/h15-24,28-36,38,51,60,64-76,78,87-88,91,101-105,107-112H,6-14,25-27,37H2,1-5H3,(H,92,114)(H,93,115)(H,94,106)(H,95,117)(H,96,118)(H,97,113)(H,98,119)(H,99,116)(H,120,121)/t51-,60-,64-,65-,66-,67+,68+,69+,70-,71-,72-,73-,74+,75+,76+,78+,87-,88+/m1/s1^Y Key:IZJRUXNZMRDQJI-SZUNQUCBSA-N^Y

Dalbavancin je organsko jedinjenje, koje sadrži 88 atoma ugljenika i ima molekulsku masu od 1816,692 Da.

Osobine

Osobina	Vrednost
Broj akceptora vodonika	38
Broj donora vodonika	21
Broj rotacionih veza	22
Particioni koeficijent^[1] (ALogP)	7,3
Rastvorljivost^[2] (logS, log(mol/L))	-15,6
Polarna površina^[3] (PSA, Å²)	600,4

^ 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.