Tìm theo
N-Methylmesoporphyrin
Thuốc Gốc
Small Molecule
CAS: 142234-85-3
CTHH: C35H40N4O4
PTK: 580.7165
N-methylmesoporphyrin is a solid. This compound belongs to the porphyrins. These are compounds containing a fundamental skeleton of four pyrrole nuclei united through the alpha-positions by four methine groups to form a macrocyclic structure. This medication is known to target ferrochelatase.
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
C35H40N4O4
Phân tử khối
580.7165
Monoisotopic mass
580.304955788
InChI
InChI=1S/C35H40N4O4/c1-8-22-18(3)28-17-33-23(9-2)21(6)32(39(33)7)16-27-20(5)25(11-13-35(42)43)31(38-27)15-30-24(10-12-34(40)41)19(4)26(36-30)14-29(22)37-28/h14-17,36H,8-13H2,1-7H3,(H,40,41)(H,42,43)/b26-14-,27-16-,28-17-,29-14-,30-15-,31-15-,32-16-,33-17-
InChI Key
InChIKey=YNWHQWMCLCANDI-YIYRCNGCSA-N
IUPAC Name
3-[20-(2-carboxyethyl)-10,15-diethyl-5,9,14,19,23-pentamethyl-21,22,23,24-tetraazapentacyclo[16.2.1.1^{3,6}.1^{8,11}.1^{13,16}]tetracosa-1(20),2,4,6(24),7,9,11,13(22),14,16,18-undecaen-4-yl]propanoic acid
Traditional IUPAC Name
3-[20-(2-carboxyethyl)-10,15-diethyl-5,9,14,19,23-pentamethyl-21,22,23,24-tetraazapentacyclo[16.2.1.1^{3,6}.1^{8,11}.1^{13,16}]tetracosa-1(20),2,4,6(24),7,9,11,13(22),14,16,18-undecaen-4-yl]propanoic acid
SMILES
CCC1=C(C)C2=CC3=C(CC)C(C)=C(C=C4N=C(C=C5N\C(=C/C1=N2)C(C)=C5CCC(O)=O)C(CCC(O)=O)=C4C)N3C
Độ hòa tan
3.83e-02 g/l
logP
7.25
logS
-4.2
pKa (strongest acidic)
3.71
pKa (Strongest Basic)
5.03
PSA
121.1 Å2
Refractivity
168.62 m3·mol-1
Polarizability
67.56 Å3
Rotatable Bond Count
8
H Bond Acceptor Count
6
H Bond Donor Count
3
Physiological Charge
-2
Number of Rings
5
Bioavailability
0
MDDR-Like Rule
true
Tài Liệu Tham Khảo Thêm
drugbank
http://www.drugbank.ca/drugs/DB01911
PubChem Compound
http://pubchem.ncbi.nlm.nih.gov/summary/summary.cgi?sid=444708
PubChem Substance
http://pubchem.ncbi.nlm.nih.gov/summary/summary.cgi?sid=46509026
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