Solnatide

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Also known as: 259206-53-6, Solnatide [inn], Tip-peptide, Unii-17zs80333g, Ap301 peptide, Ap-301

Molecular Formula

C₈₂H₁₁₉N₂₃O₂₇S₂

Molecular Weight

1923.1 g/mol

InChI Key

LKVFMOMQYXIFRK-KSVAIKAXSA-N

Solnatide has been used in trials studying the treatment of Acute Lung Injury.

1 2D Structure

Solnatide

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(3S,6S,9S,12S,18S,21S,27S,30S,33S,36S,42R,47R,50S,53S,56S)-42-amino-3-(4-aminobutyl)-36-(3-amino-3-oxopropyl)-33-(3-carbamimidamidopropyl)-9,18,30-tris(2-carboxyethyl)-27-[(1R)-1-hydroxyethyl]-50-[(4-hydroxyphenyl)methyl]-53-(1H-indol-3-ylmethyl)-6,12-dimethyl-2,5,8,11,14,17,20,26,29,32,35,38,41,49,52,55-hexadecaoxo-44,45-dithia-1,4,7,10,13,16,19,25,28,31,34,37,40,48,51,54-hexadecazatricyclo[54.3.0.021,25]nonapentacontane-47-carboxylic acid

2.1.2 InChI

InChI=1S/C82H119N23O27S2/c1-40-67(117)95-52(23-27-64(113)114)71(121)93-41(2)68(118)99-54(13-6-7-29-83)79(129)104-31-9-15-58(104)78(128)101-56(34-44-35-89-48-12-5-4-11-46(44)48)76(126)100-55(33-43-17-19-45(107)20-18-43)75(125)102-57(81(131)132)39-134-133-38-47(84)69(119)90-37-62(110)94-51(21-25-60(85)108)73(123)96-49(14-8-30-88-82(86)87)72(122)97-53(24-28-65(115)116)74(124)103-66(42(3)106)80(130)105-32-10-16-59(105)77(127)98-50(22-26-63(111)112)70(120)91-36-61(109)92-40/h4-5,11-12,17-20,35,40-42,47,49-59,66,89,106-107H,6-10,13-16,21-34,36-39,83-84H2,1-3H3,(H2,85,108)(H,90,119)(H,91,120)(H,92,109)(H,93,121)(H,94,110)(H,95,117)(H,96,123)(H,97,122)(H,98,127)(H,99,118)(H,100,126)(H,101,128)(H,102,125)(H,103,124)(H,111,112)(H,113,114)(H,115,116)(H,131,132)(H4,86,87,88)/t40-,41-,42+,47-,49-,50-,51-,52-,53-,54-,55-,56-,57-,58-,59-,66-/m0/s1

2.1.3 InChI Key

LKVFMOMQYXIFRK-KSVAIKAXSA-N

2.1.4 Canonical SMILES

CC1C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N2CCCC2C(=O)NC(C(=O)NC(C(=O)NC(CSSCC(C(=O)NCC(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N3CCCC3C(=O)NC(C(=O)NCC(=O)N1)CCC(=O)O)C(C)O)CCC(=O)O)CCCNC(=N)N)CCC(=O)N)N)C(=O)O)CC4=CC=C(C=C4)O)CC5=CNC6=CC=CC=C65)CCCCN)C)CCC(=O)O

2.1.5 Isomeric SMILES

C[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N2CCC[C@H]2C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CSSC[C@@H](C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N3CCC[C@H]3C(=O)N[C@H](C(=O)NCC(=O)N1)CCC(=O)O)[C@@H](C)O)CCC(=O)O)CCCNC(=N)N)CCC(=O)N)N)C(=O)O)CC4=CC=C(C=C4)O)CC5=CNC6=CC=CC=C65)CCCCN)C)CCC(=O)O

2.2 Synonyms

2.2.1 MeSH Synonyms

1. Ap301 Peptide

2. Tip-peptide

2.2.2 Depositor-Supplied Synonyms

1. 259206-53-6

2. Solnatide [inn]

3. Tip-peptide

4. Unii-17zs80333g

5. Ap301 Peptide

6. Ap-301

7. 17zs80333g

8. Cys-gly-gln-arg-glu-thr-pro-glu-gly-ala-glu-ala-lys-pro-trp-tyr-cys Cyclic (1->17)-disulfide

9. L-cysteine, L-cysteinylglycyl-l-glutaminyl-l-arginyl-l-alpha-glutamyl-l-threonyl-l-prolyl-l-alpha-glutamylglycyl-l-alanyl-l-alpha-glutamyl-l-alanyl-l-lysyl-l-prolyl-l-tryptophyl-l-tyrosyl-, Cyclic (1->17)-disulfide

2.3 Create Date

2015-09-11

3 Chemical and Physical Properties

Molecular Formula	C₈₂H₁₁₉N₂₃O₂₇S₂
Molecular Weight	1923.1 g/mol
XLogP3	-10.7
Hydrogen Bond Donor Count	27
Hydrogen Bond Acceptor Count	32
Rotatable Bond Count	27
Exact Mass	1921.8087180 g/mol
Monoisotopic Mass	1921.8087180 g/mol
Topological Polar Surface Area	861 Å²
Heavy Atom Count	134
Formal Charge	0
Complexity	4170
Isotope Atom Count	0
Defined Atom Stereocenter Count	16
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1