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DUBA

CAT: 0013-GTR19274923-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19274923-01Size:10 mg
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Description
DUBA is a DNA-targeting toxic compound with alkylating activity. This substance serves as an ADC payload and can be conjugated with monoclonal antibodies to form antibody-drug conjugates (ADC) .
CAS Number
1642147-15-6
Smiles
C (=O) (N1C=2[C@]3 ([C@] (C3) (C1) [H]) C=4C (C (=O) C2) =CC=CC4C) C5=CN6C (=N5) C=CC (NC (=O) C7=CC=C (O) C=C7) =C6
Molecular Formula
C29H22N4O4
Molecular Weight
490.52
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

LU3A693Lfa
CAS Number1642147-15-6
PubChem CID91754535
IUPAC Name4-hydroxy-N-[2-[(1R,13S)-3-methyl-8-oxo-11-azatetracyclo[8.4.0.01,13.02,7]tetradeca-2,4,6,9-tetraene-11-carbonyl]imidazo[1,2-a]pyridin-6-yl]benzamide
Molecular FormulaC29H22N4O4
Molecular Weight490.5
XLogP3.9
Topological Polar Surface Area104
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count5
Rotatable Bond Count3
Heavy Atom Count37
Formal Charge0
Complexity1020
SMILES
CC1=C2C(=CC=C1)C(=O)C=C3[C@@]24C[C@@H]4CN3C(=O)C5=CN6C=C(C=CC6=N5)NC(=O)C7=CC=C(C=C7)O
InChI
InChI=1S/C29H22N4O4/c1-16-3-2-4-21-23(35)11-24-29(26(16)21)12-18(29)13-33(24)28(37)22-15-32-14-19(7-10-25(32)31-22)30-27(36)17-5-8-20(34)9-6-17/h2-11,14-15,18,34H,12-13H2,1H3,(H,30,36)/t18-,29+/m1/s1
InChIKey
MWZTVLNYXAKUKY-LBEKAKSKSA-N
Chemical Structure
2D Structure
2D structure of LU3A693Lfa
CAS: 1642147-15-6
CID: 91754535
Formula: C29H22N4O4
MW: 490.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight490.5
XLogP33.9
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count5
Rotatable Bond Count3
Exact Mass490.16410520
Monoisotopic Mass490.16410520
Topological Polar Surface Area104 Ų
Heavy Atom Count37
Formal Charge0
Complexity1020
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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