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Chemistry

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Also known as: Spi-1620, Deeavyfahldiiw, C86h117n17o27, Suc[glu9,ala11,15]et-110-21, (asp-1 = suc-asp), Spi 1620

Molecular Formula

C₈₆H₁₁₇N₁₇O₂₇

Molecular Weight

1820.9 g/mol

InChI Key

DXPHNGAMYPPTBJ-TZMIJSMNSA-N

Sovateltide is a highly selective peptide agonist of the endothelin-B receptor. Sovateltide binds to endothelin-B receptors on endothelial cells in tumor blood vessels, which, unlike the angioarchitecture of normal blood vessels, are relatively devoid of smooth muscle. This agent may induce a transient, selective increase in blood flow to a tumor, which may result in an increase in the delivery of anticancer agents to the tumor and, so, an increase in anticancer agent efficacy.

1 2D Structure

Sovateltide

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(4S)-4-[[(2S)-4-carboxy-2-[[(2S)-3-carboxy-2-(3-carboxypropanoylamino)propanoyl]amino]butanoyl]amino]-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-3-carboxy-1-[[(2S,3S)-1-[[(2S,3S)-1-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(1H-imidazol-4-yl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid

2.1.2 InChI

InChI=1S/C86H117N17O27/c1-11-44(7)71(84(127)100-63(86(129)130)35-50-39-88-54-21-17-16-20-53(50)54)103-85(128)72(45(8)12-2)102-82(125)62(38-69(114)115)98-78(121)57(32-42(3)4)96-80(123)60(36-51-40-87-41-89-51)95-73(116)46(9)91-77(120)58(33-48-18-14-13-15-19-48)97-79(122)59(34-49-22-24-52(104)25-23-49)99-83(126)70(43(5)6)101-74(117)47(10)90-75(118)55(26-29-65(106)107)93-76(119)56(27-30-66(108)109)94-81(124)61(37-68(112)113)92-64(105)28-31-67(110)111/h13-25,39-47,55-63,70-72,88,104H,11-12,26-38H2,1-10H3,(H,87,89)(H,90,118)(H,91,120)(H,92,105)(H,93,119)(H,94,124)(H,95,116)(H,96,123)(H,97,122)(H,98,121)(H,99,126)(H,100,127)(H,101,117)(H,102,125)(H,103,128)(H,106,107)(H,108,109)(H,110,111)(H,112,113)(H,114,115)(H,129,130)/t44-,45-,46-,47-,55-,56-,57-,58-,59-,60-,61-,62-,63-,70-,71-,72-/m0/s1

2.1.3 InChI Key

DXPHNGAMYPPTBJ-TZMIJSMNSA-N

2.1.4 Canonical SMILES

CCC(C)C(C(=O)NC(C(C)CC)C(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)O)NC(=O)C(CC(=O)O)NC(=O)C(CC(C)C)NC(=O)C(CC3=CNC=N3)NC(=O)C(C)NC(=O)C(CC4=CC=CC=C4)NC(=O)C(CC5=CC=C(C=C5)O)NC(=O)C(C(C)C)NC(=O)C(C)NC(=O)C(CCC(=O)O)NC(=O)C(CCC(=O)O)NC(=O)C(CC(=O)O)NC(=O)CCC(=O)O

2.1.5 Isomeric SMILES

CC[C@H](C)[C@@H](C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CC1=CNC2=CC=CC=C21)C(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC3=CNC=N3)NC(=O)[C@H](C)NC(=O)[C@H](CC4=CC=CC=C4)NC(=O)[C@H](CC5=CC=C(C=C5)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)CCC(=O)O

2.2 Synonyms

2.2.1 MeSH Synonyms

1. Endothelin-1 (8-21), Succinyl-(glu(9),ala(11,15))-

2. Irl 1620

3. Irl-1620

4. Spi-1620

5. Succinyl-(glu(9),ala(11,15))-endothelin-1 (8-21)

6. Succinyl-(glutamyl(9)-alanyl(11,15))-endothelin-1 (8-21)

2.2.2 Depositor-Supplied Synonyms

1. Spi-1620

2. Deeavyfahldiiw

3. C86h117n17o27

4. Suc[glu9,ala11,15]et-110-21

5. (asp-1 = Suc-asp)

6. Spi 1620

7. Gtpl3886

8. Chembl3188091

9. Irl1620

10. Irl2620

11. Mfcd00214284

12. Akos024456459

13. Suc-asp-glu-glu-ala-val-tyr-phe-ala-his-leu-asp-ile-ile-trp-oh

14. Succinyl-(glu9,ala11 Inverted Exclamation Mark Currency15)-endothelin-1 (8-21)

15. Succinyl-(glu9,ala11?15)-endothelin-1 (8-21) (suc-asp-glu-glu-ala-val-tyr-phe-ala-his-leu-asp-ile-ile-trp)

2.3 Create Date

2007-07-04

3 Chemical and Physical Properties

Molecular Formula	C₈₆H₁₁₇N₁₇O₂₇
Molecular Weight	1820.9 g/mol
XLogP3	2.1
Hydrogen Bond Donor Count	23
Hydrogen Bond Acceptor Count	28
Rotatable Bond Count	56
Exact Mass	1819.83048152 g/mol
Monoisotopic Mass	1819.83048152 g/mol
Topological Polar Surface Area	696 Å²
Heavy Atom Count	130
Formal Charge	0
Complexity	3920
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