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CHEMISTRY
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ACTIVE PHARMA INGREDIENTS

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Chemistry

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Also known as: Cmt-1, 4-dedimethylaminotetracycline, 2444-65-7, Chembl3622800, 4-des-dimethylaminotetracycline, 4-de-dimethylaminotetracycline

Molecular Formula

C₂₀H₁₉NO₈

Molecular Weight

401.4 g/mol

InChI Key

XCCHQGIGHCRZOS-KBKZQPOHSA-N

1 2D Structure

4-Des-Dimethylaminotetracycline

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(4aS,5aS,6S,12aR)-1,6,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide

2.1.2 InChI

InChI=1S/C20H19NO8/c1-19(28)8-3-2-4-10(22)12(8)15(24)13-9(19)5-7-6-11(23)14(18(21)27)17(26)20(7,29)16(13)25/h2-4,7,9,22,24,26,28-29H,5-6H2,1H3,(H2,21,27)/t7-,9-,19+,20-/m0/s1

2.1.3 InChI Key

XCCHQGIGHCRZOS-KBKZQPOHSA-N

2.1.4 Canonical SMILES

CC1(C2CC3CC(=O)C(=C(C3(C(=O)C2=C(C4=C1C=CC=C4O)O)O)O)C(=O)N)O

2.1.5 Isomeric SMILES

C[C@@]1([C@H]2C[C@H]3CC(=O)C(=C([C@]3(C(=O)C2=C(C4=C1C=CC=C4O)O)O)O)C(=O)N)O

2.2 Synonyms

2.2.1 MeSH Synonyms

1. 4-de-dimethylaminotetracycline

2. 4-dedimethylaminotetracycline

3. 4-des-dimethylaminotetracycline

4. Cmt-1

2.2.2 Depositor-Supplied Synonyms

1. Cmt-1

2. 4-dedimethylaminotetracycline

3. 2444-65-7

4. Chembl3622800

5. 4-des-dimethylaminotetracycline

6. 4-de-dimethylaminotetracycline

7. 4-de(dimethylamino)tetracycline

8. Schembl2614027

9. Bdbm170149

10. Zinc4879584

11. Bdbm50124122

12. (4as,5as,6s,12ar)-1,6,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide

13. 2-naphthacenecarboxamide, 1,4,4a,5,5a,6,11,12a-octahydro-3,6,10,12,12a-pentahydroxy-6-methyl-1,11-dioxo-, (4as-(4aalpha,5aalpha,6beta,12aalpha))-

2.3 Create Date

2011-12-26

3 Chemical and Physical Properties

Molecular Formula	C₂₀H₁₉NO₈
Molecular Weight	401.4 g/mol
XLogP3	0.1
Hydrogen Bond Donor Count	6
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	1
Exact Mass	401.11106656 g/mol
Monoisotopic Mass	401.11106656 g/mol
Topological Polar Surface Area	178 Å²
Heavy Atom Count	29
Formal Charge	0
Complexity	891
Isotope Atom Count	0
Defined Atom Stereocenter Count	4
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

4 Pharmacology and Biochemistry

4.1 MeSH Pharmacological Classification

Matrix Metalloproteinase Inhibitors

Compounds that inhibit the enzyme activity or activation of MATRIX METALLOPROTEINASES. (See all compounds classified as Matrix Metalloproteinase Inhibitors.)

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