Tìm theo
Ly231514 Tetra Glu
Thuốc Gốc
Small Molecule
CTHH: C35H41N8O15
PTK: 813.7446
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
C35H41N8O15
Phân tử khối
813.7446
Monoisotopic mass
813.269137682
InChI
InChI=1S/C35H41N8O15/c36-35-42-28-27(30(50)43-35)18(15-37-28)6-3-16-1-4-17(5-2-16)29(49)41-22(34(57)58)9-13-25(46)39-20(32(53)54)7-11-23(44)38-19(31(51)52)8-12-24(45)40-21(33(55)56)10-14-26(47)48/h1-2,4-5,15,19-22H,3,6-14H2,(H,38,44)(H,39,46)(H,40,45)(H,41,49)(H,47,48)(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H3,36,37,42,43,50)/t19-,20+,21+,22-/m1/s1
InChI Key
InChIKey=UQPYXDMJABUDJG-CLAROIROSA-N
IUPAC Name
(2S)-2-[(4R)-4-[(4S)-4-[(4R)-4-{[4-(2-{2-amino-4-oxopyrrolo[2,3-d]pyrimidin-5-yl}ethyl)phenyl]formamido}-4-carboxybutanamido]-4-carboxybutanamido]-4-carboxybutanamido]pentanedioic acid
Traditional IUPAC Name
ly231514 tetra glu
SMILES
NC1=Nc2ncc(CCC3=CC=C(C=C3)C(=O)N[C@H](CCC(=O)N[C@@H](CCC(=O)N[C@H](CCC(=O)N[C@@H](CCC(O)=O)C(O)=O)C(O)=O)C(O)=O)C(O)=O)c2C(=O)N1
Độ hòa tan
4.74e-02 g/l
logP
-2.2
logS
-4.2
pKa (strongest acidic)
2.81
PSA
387.56 Å2
Refractivity
192.74 m3·mol-1
Polarizability
79.07 Å3
Rotatable Bond Count
24
H Bond Acceptor Count
18
H Bond Donor Count
11
Physiological Charge
-5
Number of Rings
3
Bioavailability
0
MDDR-Like Rule
true
Tài Liệu Tham Khảo Thêm
drugbank
http://www.drugbank.ca/drugs/DB02223
PubChem Compound
http://pubchem.ncbi.nlm.nih.gov/summary/summary.cgi?sid=46936325
PubChem Substance
http://pubchem.ncbi.nlm.nih.gov/summary/summary.cgi?sid=46508632
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