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CHEMISTRY
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12 Drugs in Development

12 Drugs in Development

Synopsis

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Chemistry

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Also known as: Sn-heme, Sn protoporphyrin, Gtpl5279, Q27088994, Tin(4+) ion 10,14-bis(2-carboxyethyl)-4,19-diethenyl-5,9,15,20-tetramethyl-21,22,23,24-tetraazapentacyclo[16.2.1.1^{3,6}.1^{8,11}.1^{13,16}]tetracosa-1(20),2,4,6,8,10,12,14,16,18-decaene-21,22,23,24-tetraide

Molecular Formula

C₃₄H₃₂N₄O₄Sn

Molecular Weight

679.4 g/mol

InChI Key

VWEYNEFKXXWVHZ-IBPJAKCHSA-N

1 2D Structure

Stannus Protoporphyrin

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

3-[(4Z,10Z,14Z)-18-(2-carboxyethyl)-7,12-bis(ethenyl)-3,8,13,17-tetramethylporphyrin-21,22,23,24-tetraid-2-yl]propanoic acid;tin(4+)

2.1.2 InChI

InChI=1S/C34H32N4O4.Sn/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25;/h7-8,13-16H,1-2,9-12H2,3-6H3,(H,39,40)(H,41,42);/q-4;+4/b25-13-,26-13?,27-14?,28-15-,29-14-,30-15?,31-16?,32-16?;

2.1.3 InChI Key

VWEYNEFKXXWVHZ-IBPJAKCHSA-N

2.1.4 Canonical SMILES

CC1=C(C2=CC3=C(C(=C([N-]3)C=C4C(=C(C(=CC5=C(C(=C([N-]5)C=C1[N-]2)C=C)C)[N-]4)C=C)C)C)CCC(=O)O)CCC(=O)O.[Sn+4]

2.1.5 Isomeric SMILES

CC\1=C(C2=CC3=C(C(=C([N-]3)/C=C\4/C(=C(/C(=C/C5=C(C(=C([N-]5)/C=C1\[N-]2)C=C)C)/[N-]4)C=C)C)C)CCC(=O)O)CCC(=O)O.[Sn+4]

2.2 Synonyms

2.2.1 MeSH Synonyms

1. Rbt-9

2. Sn Protoporphyrin

3. Snpp Ix

4. Stannate(2-), (7,12-diethenyl-3,8,13,17-tetramethyl-21h,23h-porphine-2,18-dipropanoato(4-)-n21,n22,n23,n24)-, Dihydrogen, (sp-4-2)-

5. Stannate(2-), Dichloro(7,12-diethenyl-3,8,13,17-tetramethyl-21h,23h-porphine-2,18-

6. Stannous Protoporphyrin

7. Tin-protoporphyrin

2.2.2 Depositor-Supplied Synonyms

1. Sn-heme

2. Sn Protoporphyrin

3. Gtpl5279

4. Q27088994

5. Tin(4+) Ion 10,14-bis(2-carboxyethyl)-4,19-diethenyl-5,9,15,20-tetramethyl-21,22,23,24-tetraazapentacyclo[16.2.1.1^{3,6}.1^{8,11}.1^{13,16}]tetracosa-1(20),2,4,6,8,10,12,14,16,18-decaene-21,22,23,24-tetraide

2.3 Create Date

2014-05-23

3 Chemical and Physical Properties

Molecular Formula	C₃₄H₃₂N₄O₄Sn
Molecular Weight	679.4 g/mol
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	8
Exact Mass	680.144558 g/mol
Monoisotopic Mass	680.144558 g/mol
Topological Polar Surface Area	78.6 Å²
Heavy Atom Count	43
Formal Charge	0
Complexity	1380
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	3
Undefined Bond Stereocenter Count	1
Covalently Bonded Unit Count	2

4 Pharmacology and Biochemistry

4.1 MeSH Pharmacological Classification

Enzyme Inhibitors

Compounds or agents that combine with an enzyme in such a manner as to prevent the normal substrate-enzyme combination and the catalytic reaction. (See all compounds classified as Enzyme Inhibitors.)

Drugs in Development