Tìm theo
XV638
Thuốc Gốc
Small Molecule
CAS: 183854-11-7
CTHH: C41H38N6O5S2
PTK: 758.908
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
C41H38N6O5S2
Phân tử khối
758.908
Monoisotopic mass
758.234509736
InChI
InChI=1S/C41H38N6O5S2/c48-35-33(23-27-9-3-1-4-10-27)46(25-29-13-7-15-31(21-29)37(50)44-39-42-17-19-53-39)41(52)47(34(36(35)49)24-28-11-5-2-6-12-28)26-30-14-8-16-32(22-30)38(51)45-40-43-18-20-54-40/h1-22,33-36,48-49H,23-26H2,(H,42,44,50)(H,43,45,51)/t33-,34+,35-,36-/m0/s1
InChI Key
InChIKey=JDALSSGOBMTZEP-WLPVSNDTSA-N
IUPAC Name
3-{[(4S,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-2-oxo-3-({3-[(1,3-thiazol-2-yl)carbamoyl]phenyl}methyl)-1,3-diazepan-1-yl]methyl}-N-(1,3-thiazol-2-yl)benzamide
Traditional IUPAC Name
3-{[(4S,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-2-oxo-3-({3-[(1,3-thiazol-2-yl)carbamoyl]phenyl}methyl)-1,3-diazepan-1-yl]methyl}-N-(1,3-thiazol-2-yl)benzamide
SMILES
O[C@@H]1[C@@H](O)[C@@H](CC2=CC=CC=C2)N(CC2=CC=CC(=C2)C(=O)NC2=NC=CS2)C(=O)N(CC2=CC=CC(=C2)C(=O)NC2=NC=CS2)[C@H]1CC1=CC=CC=C1
Độ hòa tan
1.90e-03 g/l
logP
6.56
logS
-5.6
pKa (strongest acidic)
9.15
pKa (Strongest Basic)
0.2
PSA
147.99 Å2
Refractivity
210.42 m3·mol-1
Polarizability
78.12 Å3
Rotatable Bond Count
12
H Bond Acceptor Count
7
H Bond Donor Count
4
Physiological Charge
0
Number of Rings
7
Bioavailability
0
MDDR-Like Rule
true
Tài Liệu Tham Khảo Thêm
drugbank
http://www.drugbank.ca/drugs/DB02702
PubChem Compound
http://pubchem.ncbi.nlm.nih.gov/summary/summary.cgi?sid=46936461
PubChem Substance
http://pubchem.ncbi.nlm.nih.gov/summary/summary.cgi?sid=46507591
KEGG Compound
http://www.genome.jp/dbget-bin/www_bget?cpd:C06488
ChemSpider
http://www.chemspider.com/Chemical-Structure.3668791.html
BindingDB
http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=154
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