3-{6-[(8-HYDROXY-QUINOLINE-2-CARBONYL)-AMINO]-2-THIOPHEN-2-YL-HEXANOYLAMINO}-4-OXO-BUTYRI ACID
Thuốc Gốc
Small Molecule
CTHH: C24H25N3O6S
PTK: 483.537
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
Phân tử khối
483.537
Monoisotopic mass
483.146406237
InChI
InChI=1S/C24H25N3O6S/c28-14-16(13-21(30)31)26-23(32)17(20-8-4-12-34-20)6-1-2-11-25-24(33)18-10-9-15-5-3-7-19(29)22(15)27-18/h3-5,7-10,12,14,16-17,29H,1-2,6,11,13H2,(H,25,33)(H,26,32)(H,30,31)/t16-,17-/m0/s1
InChI Key
InChIKey=QXMPYGCWDMKRMF-IRXDYDNUSA-N
IUPAC Name
(3S)-3-[(2R)-6-[(8-hydroxyquinolin-2-yl)formamido]-2-(thiophen-2-yl)hexanamido]-4-oxobutanoic acid
Traditional IUPAC Name
(3S)-3-[(2R)-6-[(8-hydroxyquinolin-2-yl)formamido]-2-(thiophen-2-yl)hexanamido]-4-oxobutanoic acid
SMILES
[H][C@@](CC(O)=O)(NC(=O)[C@@]([H])(CCCCNC(=O)C1=NC2=C(C=CC=C2O)C=C1)C1=CC=CS1)C=O
Độ hòa tan
4.18e-03 g/l
logP
2.43
logS
-5.1
pKa (strongest acidic)
4.65
pKa (Strongest Basic)
0.86
PSA
145.69 Å2
Refractivity
124.27 m3·mol-1
Polarizability
49.96 Å3
Rotatable Bond Count
12
H Bond Acceptor Count
7
H Bond Donor Count
4
Physiological Charge
-1
Number of Rings
3
Bioavailability
1
Rule of Five
true
MDDR-Like Rule
true
Tài Liệu Tham Khảo Thêm
drugbank
PubChem Compound
PubChem Substance
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