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4 Drugs in Development

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Chemistry

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Also known as: Gersizangitide [inn], Unii-xbl53gsj6y, Xbl53gsj6y, 2417491-82-6, Leu-arg-arg-phe-ser-thr-ala-pro-phe-ala-phe-ile-asp-ile-asn-asp-val-ile-asn-phe-nh2, Axt107

Molecular Formula

C₁₁₁H₁₆₇N₂₉O₂₈

Molecular Weight

2355.7 g/mol

InChI Key

YVOJSNXOGANXSQ-BZHNYRKKSA-N

1 2D Structure

Gersizangitide

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(3S)-3-[[(2S)-4-amino-2-[[(2S,3S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]-3-carboxypropanoyl]amino]-3-methylpentanoyl]amino]-4-oxobutanoyl]amino]-4-[[(2S)-1-[[(2S,3S)-1-[[(2S)-4-amino-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid

2.1.2 InChI

InChI=1S/C111H167N29O28/c1-14-58(8)86(105(164)132-76(52-82(114)144)98(157)129-77(53-83(145)146)100(159)135-85(57(6)7)104(163)138-88(60(10)16-3)107(166)131-75(51-81(113)143)97(156)126-71(90(115)149)47-64-32-21-17-22-33-64)137-101(160)78(54-84(147)148)133-106(165)87(59(9)15-2)136-99(158)74(50-67-38-27-20-28-39-67)127-91(150)61(11)122-95(154)72(48-65-34-23-18-24-35-65)130-103(162)80-42-31-45-140(80)109(168)62(12)123-108(167)89(63(13)142)139-102(161)79(55-141)134-96(155)73(49-66-36-25-19-26-37-66)128-94(153)70(41-30-44-121-111(118)119)125-93(152)69(40-29-43-120-110(116)117)124-92(151)68(112)46-56(4)5/h17-28,32-39,56-63,68-80,85-89,141-142H,14-16,29-31,40-55,112H2,1-13H3,(H2,113,143)(H2,114,144)(H2,115,149)(H,122,154)(H,123,167)(H,124,151)(H,125,152)(H,126,156)(H,127,150)(H,128,153)(H,129,157)(H,130,162)(H,131,166)(H,132,164)(H,133,165)(H,134,155)(H,135,159)(H,136,158)(H,137,160)(H,138,163)(H,139,161)(H,145,146)(H,147,148)(H4,116,117,120)(H4,118,119,121)/t58-,59-,60-,61-,62-,63+,68-,69-,70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-,85-,86-,87-,88-,89-/m0/s1

2.1.3 InChI Key

YVOJSNXOGANXSQ-BZHNYRKKSA-N

2.1.4 Canonical SMILES

CCC(C)C(C(=O)NC(CC(=O)O)C(=O)NC(C(C)CC)C(=O)NC(CC(=O)N)C(=O)NC(CC(=O)O)C(=O)NC(C(C)C)C(=O)NC(C(C)CC)C(=O)NC(CC(=O)N)C(=O)NC(CC1=CC=CC=C1)C(=O)N)NC(=O)C(CC2=CC=CC=C2)NC(=O)C(C)NC(=O)C(CC3=CC=CC=C3)NC(=O)C4CCCN4C(=O)C(C)NC(=O)C(C(C)O)NC(=O)C(CO)NC(=O)C(CC5=CC=CC=C5)NC(=O)C(CCCNC(=N)N)NC(=O)C(CCCNC(=N)N)NC(=O)C(CC(C)C)N

2.1.5 Isomeric SMILES

CC[C@H](C)[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N)NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@H](C)NC(=O)[C@H](CC3=CC=CC=C3)NC(=O)[C@@H]4CCCN4C(=O)[C@H](C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CO)NC(=O)[C@H](CC5=CC=CC=C5)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)N

2.2 Synonyms

2.2.1 MeSH Synonyms

1. Axt107

2.2.2 Depositor-Supplied Synonyms

1. Gersizangitide [inn]

2. Unii-xbl53gsj6y

3. Xbl53gsj6y

4. 2417491-82-6

5. Leu-arg-arg-phe-ser-thr-ala-pro-phe-ala-phe-ile-asp-ile-asn-asp-val-ile-asn-phe-nh2

6. Axt107

7. Glxc-26939

8. Akos040757754

2.3 Create Date

2022-02-24

3 Chemical and Physical Properties

Molecular Formula	C₁₁₁H₁₆₇N₂₉O₂₈
Molecular Weight	2355.7 g/mol
XLogP3	-3.6
Hydrogen Bond Donor Count	32
Hydrogen Bond Acceptor Count	31
Rotatable Bond Count	75
Exact Mass	g/mol
Monoisotopic Mass	g/mol
Topological Polar Surface Area	938
Heavy Atom Count	168
Formal Charge	0
Complexity	5230
Isotope Atom Count	0
Defined Atom Stereocenter Count	24
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1