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Duocarmycin MB

CAT: 0931-T11117-01Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0931-T11117-01Size:25 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1613286-58-0
Target
DNA Alkylator/Crosslinker, ADC Cytotoxin
Related Pathways
DNA Damage/DNA Repair, Antibody-drug Conjugate/ADC Related
Bioactivity
Duocarmycin MB, an antibody-drug conjugate (ADCs) toxin, is a DNA alkylating agent that binds in the minor groove and can be used against multi-drug resistant cell lines.
Smiles
C(Cl)[C@H]1C2=C(N(C(=O)C=3NC=4C(C3)=CC=C(NC(OC(C)(C)C)=O)C4)C1)C=C(O)C=5C2=CC=CC5
Molecular Formula
C27H26ClN3O4
Molecular Weight
491.97
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

Duocarmycin MB
CAS Number1613286-58-0
PubChem CID138911410
IUPAC Nametert-butyl N-[2-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-6-yl]carbamate
Molecular FormulaC27H26ClN3O4
Molecular Weight492.0
XLogP5.3
Topological Polar Surface Area94.7
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count4
Rotatable Bond Count5
Heavy Atom Count35
Formal Charge0
Complexity804
SMILES
CC(C)(C)OC(=O)NC1=CC2=C(C=C1)C=C(N2)C(=O)N3C[C@H](C4=C3C=C(C5=CC=CC=C54)O)CCl
InChI
InChI=1S/C27H26ClN3O4/c1-27(2,3)35-26(34)29-17-9-8-15-10-21(30-20(15)11-17)25(33)31-14-16(13-28)24-19-7-5-4-6-18(19)23(32)12-22(24)31/h4-12,16,30,32H,13-14H2,1-3H3,(H,29,34)/t16-/m1/s1
InChIKey
IVUIPHKZPNUXGG-MRXNPFEDSA-N
Chemical Structure
2D Structure
2D structure of Duocarmycin MB
CAS: 1613286-58-0
CID: 138911410
Formula: C27H26ClN3O4
MW: 492.0
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight492.0
XLogP35.3
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count4
Rotatable Bond Count5
Exact Mass491.1611840
Monoisotopic Mass491.1611840
Topological Polar Surface Area94.7 Ų
Heavy Atom Count35
Formal Charge0
Complexity804
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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