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CHEMISTRY
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DEVELOPMENTS

3 Drugs in Development

3 Drugs in Development

Synopsis

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Chemistry

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Also known as: Mk0616, Mk-0616, Gtpl12689, Glxc-27059

Molecular Formula

C₈₁H₁₀₉FN₁₅O₁₅S₂+

Molecular Weight

1616.0 g/mol

InChI Key

WQYKXIAUKXSSIN-ZPWCAMBLSA-O

1 2D Structure

MK-0616

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-[2-[3-[[(2S)-3-[[(2R)-1-[[(3E,7S,12S,15S,22S)-12-[[1-[[1-(3,5-dimethylphenyl)triazol-4-yl]methyl]-5-fluoroindol-3-yl]methyl]-22-[[(2S,3R)-3-hydroxy-1-[[(2S)-3-(4-methoxyphenyl)-1-[(2S)-2-methyl-2-(2-sulfanylethylcarbamoyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]carbamoyl]-11,14-dioxo-6-oxa-10,13-diazatricyclo[15.3.1.17,10]docosa-1(21),3,17,19-tetraen-15-yl]amino]-1-oxopropan-2-yl]amino]-3-oxo-2-(3-sulfanylpropanoylamino)propyl]amino]-3-oxopropoxy]ethoxy]ethyl-trimethylazanium

2.1.2 InChI

InChI=1S/C81H108FN15O15S2/c1-50-38-51(2)40-60(39-50)96-49-59(91-92-96)48-93-47-57(62-45-58(82)19-22-67(62)93)44-65-78(106)94-29-23-68(72(94)77(105)90-71(53(4)98)76(104)89-64(42-55-17-20-61(109-9)21-18-55)79(107)95-28-13-26-81(95,5)80(108)83-27-37-114)112-31-11-10-14-54-15-12-16-56(41-54)43-63(74(102)88-65)87-73(101)52(3)85-75(103)66(86-70(100)25-36-113)46-84-69(99)24-32-110-34-35-111-33-30-97(6,7)8/h10-12,15-22,38-41,45,47,49,52-53,63-66,68,71-72,98H,13-14,23-37,42-44,46,48H2,1-9H3,(H9-,83,84,85,86,87,88,89,90,99,100,101,102,103,104,105,108,113,114)/p+1/b11-10+/t52-,53-,63+,64+,65+,66+,68+,71+,72+,81+/m1/s1

2.1.3 InChI Key

WQYKXIAUKXSSIN-ZPWCAMBLSA-O

2.1.4 Canonical SMILES

CC1=CC(=CC(=C1)N2C=C(N=N2)CN3C=C(C4=C3C=CC(=C4)F)CC5C(=O)N6CCC(C6C(=O)NC(C(C)O)C(=O)NC(CC7=CC=C(C=C7)OC)C(=O)N8CCCC8(C)C(=O)NCCS)OCC=CCC9=CC(=CC=C9)CC(C(=O)N5)NC(=O)C(C)NC(=O)C(CNC(=O)CCOCCOCC[N+](C)(C)C)NC(=O)CCS)C

2.1.5 Isomeric SMILES

CC1=CC(=CC(=C1)N2C=C(N=N2)CN3C=C(C4=C3C=CC(=C4)F)C[C@H]5C(=O)N6CC[C@@H]([C@H]6C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC7=CC=C(C=C7)OC)C(=O)N8CCC[C@@]8(C)C(=O)NCCS)OC/C=C/CC9=CC(=CC=C9)C[C@@H](C(=O)N5)NC(=O)[C@@H](C)NC(=O)[C@H](CNC(=O)CCOCCOCC[N+](C)(C)C)NC(=O)CCS)C

2.2 Synonyms

2.2.1 MeSH Synonyms

1. Mk-0616

2.2.2 Depositor-Supplied Synonyms

1. Mk0616

2. Mk-0616

3. Gtpl12689

4. Glxc-27059

2.3 Create Date

2023-03-27

3 Chemical and Physical Properties

Molecular Formula	C₈₁H₁₀₉FN₁₅O₁₅S₂+
Molecular Weight	1616.0 g/mol
XLogP3	3.8
Hydrogen Bond Donor Count	11
Hydrogen Bond Acceptor Count	20
Rotatable Bond Count	35
Exact Mass	g/mol
Monoisotopic Mass	g/mol
Topological Polar Surface Area	368
Heavy Atom Count	114
Formal Charge	1
Complexity	3210
Isotope Atom Count	0
Defined Atom Stereocenter Count	10
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	1
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1