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Seco-DUBA hydrochloride

CAT: 0931-T39213Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0931-T39213Size:25 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1795733-93-5
Target
ADC Cytotoxin
Related Pathways
Antibody-drug Conjugate/ADC Related
Bioactivity
Seco-DUBA hydrochloride, a toxin used in the antibody-drug conjugate (ADC) SYD985.
Smiles
C(Cl)[C@H]1C2=C(N(C(=O)C=3N=C4N(C3)C=C(NC(=O)C5=CC=C(O)C=C5)C=C4)C1)C=C(O)C=6C2=C(C)C=CC6.Cl
Molecular Formula
C29H23ClN4O4.xHCl
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

Seco-DUBA hydrochloride
CAS Number1795733-93-5
PubChem CID172639853
IUPAC NameN-[2-[(1S)-1-(chloromethyl)-5-hydroxy-9-methyl-1,2-dihydrobenzo[e]indole-3-carbonyl]imidazo[1,2-a]pyridin-6-yl]-4-hydroxybenzamide;hydrochloride
Molecular FormulaC29H24Cl2N4O4
Molecular Weight563.4
Topological Polar Surface Area107
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count5
Rotatable Bond Count4
Heavy Atom Count39
Formal Charge0
Complexity885
SMILES
CC1=C2C(=CC=C1)C(=CC3=C2[C@@H](CN3C(=O)C4=CN5C=C(C=CC5=N4)NC(=O)C6=CC=C(C=C6)O)CCl)O.Cl
InChI
InChI=1S/C29H23ClN4O4.ClH/c1-16-3-2-4-21-24(36)11-23-27(26(16)21)18(12-30)13-34(23)29(38)22-15-33-14-19(7-10-25(33)32-22)31-28(37)17-5-8-20(35)9-6-17;/h2-11,14-15,18,35-36H,12-13H2,1H3,(H,31,37);1H/t18-;/m1./s1
InChIKey
YHFBWFFAMUUMBX-GMUIIQOCSA-N
Chemical Structure
2D Structure
2D structure of Seco-DUBA hydrochloride
CAS: 1795733-93-5
CID: 172639853
Formula: C29H24Cl2N4O4
MW: 563.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight563.4
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count5
Rotatable Bond Count4
Exact Mass562.1174606
Monoisotopic Mass562.1174606
Topological Polar Surface Area107 Ų
Heavy Atom Count39
Formal Charge0
Complexity885
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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CatalogName
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A13263-10Vc-seco-DUBA 10mg
A13263-1Vc-seco-DUBA 1mg
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