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Duocarmycin Analog

CAT: 0013-GTR19202727-01Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19202727-01Size:25 mg
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Description
This synthetic analog of duocarmycin acts as a potent DNA alkylating agent and cytotoxin, commonly utilized in ADC development and cancer research. Its mechanism of inducing irreversible DNA damage is studied in both in vitro cytotoxicity assays and in vivo tumor models to evaluate therapeutic potential.
CAS Number
372954-15-9
Field of Research
Molecular Biology
Smiles
CC (C) (C) OC (=O) Nc1ccc (cc1) C (=O) Nc1ccc2[nH]c (cc2c1) C (=O) N1C[C@@H] (CCl) c2c1cc (O) c1ccccc21
Molecular Formula
C34H31ClN4O5
Molecular Weight
611.09
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

tert-butyl N-[4-[[2-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]carbamoyl]phenyl]carbamate
CAS Number372954-15-9
PubChem CID101150096
IUPAC Nametert-butyl N-[4-[[2-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]carbamoyl]phenyl]carbamate
Molecular FormulaC34H31ClN4O5
Molecular Weight611.1
XLogP6.1
Topological Polar Surface Area124
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count5
Rotatable Bond Count7
Heavy Atom Count44
Formal Charge0
Complexity1060
SMILES
CC(C)(C)OC(=O)NC1=CC=C(C=C1)C(=O)NC2=CC3=C(C=C2)NC(=C3)C(=O)N4C[C@H](C5=C4C=C(C6=CC=CC=C65)O)CCl
InChI
InChI=1S/C34H31ClN4O5/c1-34(2,3)44-33(43)37-22-10-8-19(9-11-22)31(41)36-23-12-13-26-20(14-23)15-27(38-26)32(42)39-18-21(17-35)30-25-7-5-4-6-24(25)29(40)16-28(30)39/h4-16,21,38,40H,17-18H2,1-3H3,(H,36,41)(H,37,43)/t21-/m1/s1
InChIKey
JPKOARKDKWYROQ-OAQYLSRUSA-N
Chemical Structure
2D Structure
2D structure of tert-butyl N-[4-[[2-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]carbamoyl]phenyl]carbamate
CAS: 372954-15-9
CID: 101150096
Formula: C34H31ClN4O5
MW: 611.1
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight611.1
XLogP36.1
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count5
Rotatable Bond Count7
Exact Mass610.1982978
Monoisotopic Mass610.1982978
Topological Polar Surface Area124 Ų
Heavy Atom Count44
Formal Charge0
Complexity1060
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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