Mercaptocarboxylate Inhibitor
Thuốc Gốc
Small Molecule
CTHH: C19H19N5O3S2
PTK: 429.516
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
C19H19N5O3S2
Phân tử khối
429.516
Monoisotopic mass
429.092930879
InChI
InChI=1S/C19H19N5O3S2/c25-18(14(11-28)7-6-13-4-2-1-3-5-13)21-17(19(26)27)16-9-8-15(29-16)10-24-12-20-22-23-24/h1-5,8-9,12,14,28H,6-7,10-11H2,(H,26,27)/b21-17-/t14-/m0/s1
InChI Key
InChIKey=DUKDFMPUZRDWLT-NNLSSIJJSA-N
IUPAC Name
(2E)-2-{[(2R)-4-phenyl-2-(sulfanylmethyl)butanoyl]imino}-2-[5-(1H-1,2,3,4-tetrazol-1-ylmethyl)thiophen-2-yl]acetic acid
Traditional IUPAC Name
(2E)-{[(2R)-4-phenyl-2-(sulfanylmethyl)butanoyl]imino}[5-(1,2,3,4-tetrazol-1-ylmethyl)thiophen-2-yl]acetic acid
SMILES
OC(=O)C(=N/C(=O)[C@H](CS)CCC1=CC=CC=C1)\C1=CC=C(CN2C=NN=N2)S1
Độ hòa tan
2.20e-02 g/l
logP
3.43
logS
-4.3
pKa (strongest acidic)
2.07
pKa (Strongest Basic)
-1.1
PSA
110.33 Å2
Refractivity
124.74 m3·mol-1
Polarizability
42.62 Å3
Rotatable Bond Count
9
H Bond Acceptor Count
7
H Bond Donor Count
2
Physiological Charge
-1
Number of Rings
3
Bioavailability
1
Rule of Five
true
Ghose Filter
true
MDDR-Like Rule
true
Tài Liệu Tham Khảo Thêm
drugbank
PubChem Compound
PubChem Substance
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