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VMIP-II (1-21)

CAT: 0931-T76547-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0931-T76547-01Size:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
265650-93-9
Target
CXCR
Related Pathways
Immunology/Inflammation, GPCR/G Protein, Autophagy
Bioactivity
VMIP-II (1-21), a CXCR4 antagonist, exhibits broad-spectrum interaction with both CC and CXC chemokine receptors, specifically binding to CXCR4. It competes for CXCR4 binding of 125I-SDF-1R with an IC 50 value of 190 nM [1].
Smiles
CC(C)C[C@H](N)C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CS)C(=O)N[C@@H](CS)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(O)=O
Molecular Formula
C108H169N33O27S
Molecular Weight
2425.84
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

Lgaswhrpdkcclgyqkrplp
CAS Number265650-93-9
PubChem CID16130503
IUPAC Name(2S)-1-[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-6-amino-2-[[(2S)-5-amino-2-[[(2S)-2-[[2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-amino-4-methylpentanoyl]amino]acetyl]amino]propanoyl]amino]-3-hydroxypropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-carbamimidamidopentanoyl]pyrrolidine-2-carbonyl]amino]-3-carboxypropanoyl]amino]hexanoyl]amino]-3-sulfanylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoyl]amino]hexanoyl]amino]-5-carbamimidamidopentanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylic acid
Molecular FormulaC108H169N33O27S2
Molecular Weight2425.8
XLogP-8.9
Topological Polar Surface Area962
Hydrogen Bond Donor Count35
Hydrogen Bond Acceptor Count35
Rotatable Bond Count76
Heavy Atom Count170
Formal Charge0
Complexity5310
SMILES
C[C@@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](CC1=CNC2=CC=CC=C21)C(=O)N[C@@H](CC3=CN=CN3)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N4CCC[C@H]4C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CS)C(=O)N[C@@H](CS)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CC5=CC=C(C=C5)O)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N6CCC[C@H]6C(=O)N[C@@H](CC(C)C)C(=O)N7CCC[C@H]7C(=O)O)NC(=O)CNC(=O)[C@H](CC(C)C)N
InChI
InChI=1S/C108H169N33O27S2/c1-56(2)41-65(111)89(150)121-50-85(145)124-59(7)88(149)136-78(52-142)98(159)132-74(45-61-48-120-66-20-9-8-19-64(61)66)95(156)133-75(46-62-49-117-55-123-62)96(157)130-71(24-15-37-119-108(115)116)104(165)139-38-16-25-81(139)101(162)134-76(47-87(147)148)97(158)127-68(22-11-13-35-110)92(153)137-80(54-170)100(161)138-79(53-169)99(160)131-72(42-57(3)4)90(151)122-51-86(146)125-73(44-60-28-30-63(143)31-29-60)94(155)128-69(32-33-84(112)144)93(154)126-67(21-10-12-34-109)91(152)129-70(23-14-36-118-107(113)114)103(164)140-39-17-26-82(140)102(163)135-77(43-58(5)6)105(166)141-40-18-27-83(141)106(167)168/h8-9,19-20,28-31,48-49,55-59,65,67-83,120,142-143,169-170H,10-18,21-27,32-47,50-54,109-111H2,1-7H3,(H2,112,144)(H,117,123)(H,121,150)(H,122,151)(H,124,145)(H,125,146)(H,126,154)(H,127,158)(H,128,155)(H,129,152)(H,130,157)(H,131,160)(H,132,159)(H,133,156)(H,134,162)(H,135,163)(H,136,149)(H,137,153)(H,138,161)(H,147,148)(H,167,168)(H4,113,114,118)(H4,115,116,119)/t59-,65-,67-,68-,69-,70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-/m0/s1
InChIKey
XXCNSQWDJPHGRJ-QCUAKZJMSA-N
Chemical Structure
2D Structure
2D structure of Lgaswhrpdkcclgyqkrplp
CAS: 265650-93-9
CID: 16130503
Formula: C108H169N33O27S2
MW: 2425.8
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight2425.8
XLogP3-8.9
Hydrogen Bond Donor Count35
Hydrogen Bond Acceptor Count35
Rotatable Bond Count76
Exact Mass2425.2340644
Monoisotopic Mass2424.2307096
Topological Polar Surface Area962 Ų
Heavy Atom Count170
Formal Charge0
Complexity5310
Isotope Atom Count0
Defined Atom Stereocenter Count19
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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