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EC1169

CAT: 0013-GTR19234109-02Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19234109-02Size:10 mg
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Description
EC1169 is a small molecule PSMA-targeting agent designed to suppress the growth of PSMA-expressing cells. It is utilized in prostate cancer research for both in vitro cell-based assays and in vivo xenograft studies to investigate targeted therapeutic strategies.
CAS Number
1610413-96-1
Field of Research
Immunology & Inflammation
Smiles
[C@H] (C[C@@H] (N (C ([C@@H] (NC (=O) [C@@H]1N (C) CCCC1) [C@H] (CC) C) =O) COC (CCC) =O) C (C) C) (OC (C) =O) C2=NC (C (N[C@@H] (CC3=CC=C (O) C=C3) C[C@@H] (C (NNC (OCCSSC[C@H] (NC ([C@@H] (NC ([C@@H] (NC (CC4=CC=C (CNC (NCCCC[C@H] (NC (N[C@@H] (CCC (O) =O) C (O) =O) =O) C (O) =O) =O) C=C4) =O) CC (O) =O) =O) CC (O) =O) =O) C (O) =O) =O) =O) C) =O) =CS2
Molecular Formula
C78H112N14O28S3
Molecular Weight
1790.00
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

(2S)-2-[[(1S)-5-[[4-[2-[[(2S)-1-[[(2S)-1-[[(1R)-2-[2-[[[(2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[butanoyloxymethyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-hydroxyphenyl)-2-methylpentanoyl]amino]carbamoyloxy]ethyldisulfanyl]-1-carboxyethyl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-2-oxoethyl]phenyl]methylcarbamoylamino]-1-carboxypentyl]carbamoylamino]pentanedioic acid
CAS Number1610413-96-1
PubChem CID71539018
IUPAC Name(2S)-2-[[(1S)-5-[[4-[2-[[(2S)-1-[[(2S)-1-[[(1R)-2-[2-[[[(2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[butanoyloxymethyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-hydroxyphenyl)-2-methylpentanoyl]amino]carbamoyloxy]ethyldisulfanyl]-1-carboxyethyl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-2-oxoethyl]phenyl]methylcarbamoylamino]-1-carboxypentyl]carbamoylamino]pentanedioic acid
Molecular FormulaC78H112N14O28S3
Molecular Weight1790.0
XLogP1.1
Topological Polar Surface Area707
Hydrogen Bond Donor Count18
Hydrogen Bond Acceptor Count33
Rotatable Bond Count57
Heavy Atom Count123
Formal Charge0
Complexity3540
SMILES
CCCC(=O)OCN([C@H](C[C@H](C1=NC(=CS1)C(=O)N[C@@H](CC2=CC=C(C=C2)O)C[C@H](C)C(=O)NNC(=O)OCCSSC[C@@H](C(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)CC3=CC=C(C=C3)CNC(=O)NCCCC[C@@H](C(=O)O)NC(=O)N[C@@H](CCC(=O)O)C(=O)O)OC(=O)C)C(C)C)C(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H]4CCCCN4C
InChI
InChI=1S/C78H112N14O28S3/c1-9-15-64(102)119-41-92(72(108)65(43(5)10-2)88-70(107)57-17-12-14-29-91(57)8)58(42(3)4)37-59(120-45(7)93)71-85-55(39-121-71)69(106)81-49(33-46-22-24-50(94)25-23-46)32-44(6)66(103)89-90-78(117)118-30-31-122-123-40-56(75(113)114)84-68(105)54(36-63(100)101)83-67(104)53(35-62(98)99)82-60(95)34-47-18-20-48(21-19-47)38-80-76(115)79-28-13-11-16-51(73(109)110)86-77(116)87-52(74(111)112)26-27-61(96)97/h18-25,39,42-44,49,51-54,56-59,65,94H,9-17,26-38,40-41H2,1-8H3,(H,81,106)(H,82,95)(H,83,104)(H,84,105)(H,88,107)(H,89,103)(H,90,117)(H,96,97)(H,98,99)(H,100,101)(H,109,110)(H,111,112)(H,113,114)(H2,79,80,115)(H2,86,87,116)/t43-,44-,49+,51-,52-,53-,54-,56-,57+,58+,59+,65-/m0/s1
InChIKey
FHMWPGDRYQRIPB-IEAKDTJSSA-N
Chemical Structure
2D Structure
2D structure of (2S)-2-[[(1S)-5-[[4-[2-[[(2S)-1-[[(2S)-1-[[(1R)-2-[2-[[[(2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[butanoyloxymethyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-hydroxyphenyl)-2-methylpentanoyl]amino]carbamoyloxy]ethyldisulfanyl]-1-carboxyethyl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-2-oxoethyl]phenyl]methylcarbamoylamino]-1-carboxypentyl]carbamoylamino]pentanedioic acid
CAS: 1610413-96-1
CID: 71539018
Formula: C78H112N14O28S3
MW: 1790.0
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1790.0
XLogP31.1
Hydrogen Bond Donor Count18
Hydrogen Bond Acceptor Count33
Rotatable Bond Count57
Exact Mass1788.6932625
Monoisotopic Mass1788.6932625
Topological Polar Surface Area707 Ų
Heavy Atom Count123
Formal Charge0
Complexity3540
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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