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DPI-4452

CAT: 0013-GTR19258931-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19258931-01Size:1 mg
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Description
DPI-4452 is a polypeptide compound targeting carbonic anhydrase IX (CAIX) . It can be applied in the field of diagnostic imaging for CAIX positive tumors.
CAS Number
2941391-49-5
Field of Research
Metabolism Research
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

3-[(5R,8S,14R,17S,20S,23S,26S,29S,32S,35R)-5-[[(2S)-5-amino-5-oxo-2-[[2-[4-[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]piperazin-1-yl]acetyl]amino]pentanoyl]amino]-35-carbamoyl-17-(carboxymethyl)-26-[(1R)-1-hydroxyethyl]-32-(hydroxymethyl)-29-(1H-indol-3-ylmethyl)-23-(2-methylpropyl)-6,9,15,18,21,24,27,30,33-nonaoxo-20-[[3-(4-sulfamoylbutanoylamino)phenyl]methyl]-3,37-dithia-7,10,16,19,22,25,28,31,34-nonazatricyclo[37.3.1.010,14]tritetraconta-1(43),39,41-trien-8-yl]propanoic acid
CAS Number2941391-49-5
PubChem CID169895090
IUPAC Name3-[(5R,8S,14R,17S,20S,23S,26S,29S,32S,35R)-5-[[(2S)-5-amino-5-oxo-2-[[2-[4-[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]piperazin-1-yl]acetyl]amino]pentanoyl]amino]-35-carbamoyl-17-(carboxymethyl)-26-[(1R)-1-hydroxyethyl]-32-(hydroxymethyl)-29-(1H-indol-3-ylmethyl)-23-(2-methylpropyl)-6,9,15,18,21,24,27,30,33-nonaoxo-20-[[3-(4-sulfamoylbutanoylamino)phenyl]methyl]-3,37-dithia-7,10,16,19,22,25,28,31,34-nonazatricyclo[37.3.1.010,14]tritetraconta-1(43),39,41-trien-8-yl]propanoic acid
Molecular FormulaC92H132N22O29S3
Molecular Weight2106.4
XLogP-15.3
Topological Polar Surface Area825
Hydrogen Bond Donor Count22
Hydrogen Bond Acceptor Count37
Rotatable Bond Count35
Heavy Atom Count146
Formal Charge0
Complexity4590
SMILES
C[C@H]([C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CSCC2=CC=CC(=C2)CSC[C@@H](C(=O)N[C@H](C(=O)N3CCC[C@@H]3C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1)CC(C)C)CC4=CC(=CC=C4)NC(=O)CCCS(=O)(=O)N)CC(=O)O)CCC(=O)O)NC(=O)[C@H](CCC(=O)N)NC(=O)CN5CCN(CC5)C(=O)CN6CCN(CCN(CCN(CC6)CC(=O)O)CC(=O)O)CC(=O)O)C(=O)N)CO)CC7=CNC8=CC=CC=C87)O
InChI
InChI=1S/C92H132N22O29S3/c1-53(2)36-64-87(136)107-81(54(3)116)91(140)103-66(40-58-42-96-61-15-5-4-14-60(58)61)85(134)104-68(48-115)88(137)105-69(82(94)131)51-144-49-56-11-6-12-57(37-56)50-145-52-70(106-83(132)62(18-20-72(93)117)98-74(119)43-108-31-33-113(34-32-108)75(120)44-109-23-25-110(45-78(125)126)27-29-112(47-80(129)130)30-28-111(26-24-109)46-79(127)128)89(138)99-63(19-21-76(121)122)92(141)114-22-8-16-71(114)90(139)102-67(41-77(123)124)86(135)101-65(84(133)100-64)39-55-10-7-13-59(38-55)97-73(118)17-9-35-146(95,142)143/h4-7,10-15,37-38,42,53-54,62-71,81,96,115-116H,8-9,16-36,39-41,43-52H2,1-3H3,(H2,93,117)(H2,94,131)(H,97,118)(H,98,119)(H,99,138)(H,100,133)(H,101,135)(H,102,139)(H,103,140)(H,104,134)(H,105,137)(H,106,132)(H,107,136)(H,121,122)(H,123,124)(H,125,126)(H,127,128)(H,129,130)(H2,95,142,143)/t54-,62+,63+,64+,65+,66+,67+,68+,69+,70+,71-,81+/m1/s1
InChIKey
IGTWTCVMZRKJAW-OMNWDWICSA-N
Chemical Structure
2D Structure
2D structure of 3-[(5R,8S,14R,17S,20S,23S,26S,29S,32S,35R)-5-[[(2S)-5-amino-5-oxo-2-[[2-[4-[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]piperazin-1-yl]acetyl]amino]pentanoyl]amino]-35-carbamoyl-17-(carboxymethyl)-26-[(1R)-1-hydroxyethyl]-32-(hydroxymethyl)-29-(1H-indol-3-ylmethyl)-23-(2-methylpropyl)-6,9,15,18,21,24,27,30,33-nonaoxo-20-[[3-(4-sulfamoylbutanoylamino)phenyl]methyl]-3,37-dithia-7,10,16,19,22,25,28,31,34-nonazatricyclo[37.3.1.010,14]tritetraconta-1(43),39,41-trien-8-yl]propanoic acid
CAS: 2941391-49-5
CID: 169895090
Formula: C92H132N22O29S3
MW: 2106.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight2106.4
XLogP3-15.3
Hydrogen Bond Donor Count22
Hydrogen Bond Acceptor Count37
Rotatable Bond Count35
Exact Mass2104.8692698
Monoisotopic Mass2104.8692698
Topological Polar Surface Area825 Ų
Heavy Atom Count146
Formal Charge0
Complexity4590
Isotope Atom Count0
Defined Atom Stereocenter Count12
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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