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DGN549-C

CAT: 0013-GTR19189458-02Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19189458-02Size:50 mg
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Description
DGN549-C is a novel cleavable ADC linker-drug conjugate featuring a valine-alanine linker and a PBD dimer payload. This DNA-alkylating agent is used in antibody-drug conjugate research for evaluating cytotoxicity in both in vitro and in vivo cancer models.
CAS Number
2058075-34-4
Smiles
[H][C@@]12Cc3ccccc3N1C (=O) c1cc (OC) c (OCc3cc (COc4cc5N=C[C@]6 ([H]) Cc7ccccc7N6C (=O) c5cc4OC) cc (NC (=O) [C@H] (C) NC (=O) [C@H] (C) NC (=O) CCCCC (=O) NCCN4C (=O) C=CC4=O) c3) cc1NC2 |c:30,80|
Molecular Formula
C60H61N9O12
Molecular Weight
1100.199
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

N'-[(2S)-1-[[(2S)-1-[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]anilino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-N-[2-(2,5-dioxopyrrol-1-yl)ethyl]hexanediamide
CAS Number2058075-34-4
PubChem CID118912740
IUPAC NameN'-[(2S)-1-[[(2S)-1-[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]anilino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-N-[2-(2,5-dioxopyrrol-1-yl)ethyl]hexanediamide
Molecular FormulaC60H61N9O12
Molecular Weight1100.2
XLogP3.8
Topological Polar Surface Area256
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count14
Rotatable Bond Count21
Heavy Atom Count81
Formal Charge0
Complexity2360
SMILES
C[C@@H](C(=O)N[C@@H](C)C(=O)NC1=CC(=CC(=C1)COC2=C(C=C3C(=C2)N=C[C@@H]4CC5=CC=CC=C5N4C3=O)OC)COC6=C(C=C7C(=C6)NC[C@@H]8CC9=CC=CC=C9N8C7=O)OC)NC(=O)CCCCC(=O)NCCN1C(=O)C=CC1=O
InChI
InChI=1S/C60H61N9O12/c1-34(64-54(71)16-10-9-15-53(70)61-19-20-67-55(72)17-18-56(67)73)57(74)65-35(2)58(75)66-40-22-36(32-80-51-28-45-43(26-49(51)78-3)59(76)68-41(30-62-45)24-38-11-5-7-13-47(38)68)21-37(23-40)33-81-52-29-46-44(27-50(52)79-4)60(77)69-42(31-63-46)25-39-12-6-8-14-48(39)69/h5-8,11-14,17-18,21-23,26-30,34-35,41-42,63H,9-10,15-16,19-20,24-25,31-33H2,1-4H3,(H,61,70)(H,64,71)(H,65,74)(H,66,75)/t34-,35-,41-,42-/m0/s1
InChIKey
ARZPUSPNNAYGKH-RCAQRAEBSA-N
Chemical Structure
2D Structure
2D structure of N'-[(2S)-1-[[(2S)-1-[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]anilino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-N-[2-(2,5-dioxopyrrol-1-yl)ethyl]hexanediamide
CAS: 2058075-34-4
CID: 118912740
Formula: C60H61N9O12
MW: 1100.2
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1100.2
XLogP33.8
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count14
Rotatable Bond Count21
Exact Mass1099.44396842
Monoisotopic Mass1099.44396842
Topological Polar Surface Area256 Ų
Heavy Atom Count81
Formal Charge0
Complexity2360
Isotope Atom Count0
Defined Atom Stereocenter Count4
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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