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MC-Val-Cit-PAB-dimethylDNA31

CAT: 0931-T18323-01Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0931-T18323-01Size:100 mg
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CAS Number
1639352-06-9
Target
Drug-Linker Conjugates for ADC
Related Pathways
Antibody-drug Conjugate/ADC Related
Bioactivity
MC-Val-Cit-PAB-dimethylDNA31 is a drug-linker conjugate employed in antibody-drug conjugates (ADCs) that exhibits robust antitumor efficacy. This conjugate utilizes the ADC linker, MC-Val-Cit-PAB, to connect with the potent antitumor agent dimethylDNA31, which also demonstrates significant bactericidal activity against both persister and stationary-phase [Staphylococcus aureus].
Smiles
O=C1C=2C=3C=4C(=C5C(=O)C3C(O)=C(C)C2O[C@]1(C)O/C=C\[C@](OC)([C@@H](C)[C@@H](OC(C)=O)[C@H](C)[C@H](O)[C@H](C)[C@@H](O)[C@@H](C)\C=C\C=C(/C)\C(=O)N5)[H])OC=6C(N4)=C(O)C=C(C6)N7CCC([N+](CC8=CC=C(NC([C@@H](NC([C@@H](NC(CCCCCN9C(=O)C=CC9=O)=O)C(C)C)=O)CCCNC(N)=O)=O)C=C8)(C)C)CC7
Molecular Formula
C78H101N10O19
Molecular Weight
1482.69
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

MC-Val-Cit-PAB-dimethylDNA31
CAS Number1639352-06-9
PubChem CID139035081
IUPAC Name[1-[(7S,9Z,11S,12R,13S,14R,15R,16R,17S,18S,19E,21E)-13-acetyloxy-2,6,15,17-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-23,32,37-trioxo-8,27,38-trioxa-24,34-diazahexacyclo[23.11.1.14,7.05,36.026,35.028,33]octatriaconta-1,3,5,9,19,21,25,28,30,33,35-undecaen-30-yl]piperidin-4-yl]-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl]-dimethylazanium
Molecular FormulaC78H101N10O19+
Molecular Weight1482.7
XLogP3.8
Topological Polar Surface Area403
Hydrogen Bond Donor Count10
Hydrogen Bond Acceptor Count21
Rotatable Bond Count23
Heavy Atom Count107
Formal Charge1
Complexity3930
SMILES
C[C@H]1/C=C/C=C(/C(=O)NC2=C3C(=C4C(=C(C(=C5C4=C([C@](O5)(O/C=C\[C@@H]([C@H]([C@H]([C@@H]([C@@H]([C@@H]([C@H]1O)C)O)C)OC(=O)C)C)OC)C)O)C)O)C2=O)N=C6C(=CC(=CC6=O)N7CCC(CC7)[N+](C)(C)CC8=CC=C(C=C8)NC(=O)[C@H](CCCNC(=O)N)NC(=O)[C@H](C(C)C)NC(=O)CCCCCN9C(=O)C=CC9=O)O3)\C
InChI
InChI=1S/C78H100N10O19/c1-40(2)62(83-56(91)22-15-14-16-33-87-57(92)27-28-58(87)93)76(101)82-52(21-18-32-80-77(79)102)75(100)81-49-25-23-48(24-26-49)39-88(11,12)51-29-34-86(35-30-51)50-37-53(90)63-55(38-50)106-72-64(84-63)59-60-68(96)46(8)71-61(59)73(98)78(10,107-71)104-36-31-54(103-13)43(5)70(105-47(9)89)45(7)67(95)44(6)66(94)41(3)19-17-20-42(4)74(99)85-65(72)69(60)97/h17,19-20,23-28,31,36-38,40-41,43-45,51-52,54,62,66-67,70,94-95H,14-16,18,21-22,29-30,32-35,39H2,1-13H3,(H8-,79,80,81,82,83,84,85,90,91,92,93,96,97,98,99,100,101,102)/p+1/b19-17+,36-31-,42-20+/t41-,43+,44+,45+,52-,54-,62-,66-,67+,70+,78-/m0/s1
InChIKey
ZPRVTBDKPIFAGV-SVJSIQBQSA-O
Chemical Structure
2D Structure
2D structure of MC-Val-Cit-PAB-dimethylDNA31
CAS: 1639352-06-9
CID: 139035081
Formula: C78H101N10O19+
MW: 1482.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1482.7
XLogP33.8
Hydrogen Bond Donor Count10
Hydrogen Bond Acceptor Count21
Rotatable Bond Count23
Exact Mass1481.72444603
Monoisotopic Mass1481.72444603
Topological Polar Surface Area403 Ų
Heavy Atom Count107
Formal Charge1
Complexity3930
Isotope Atom Count0
Defined Atom Stereocenter Count11
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count3
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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Alternative Products

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MBS3842957-01MC-Val-Cit-PAB-dimethylDNA31
A18493-10MC-Val-Cit-PAB-dimethylDNA31 10mg
A18493-5MC-Val-Cit-PAB-dimethylDNA31 5mg
A18493-1MC-Val-Cit-PAB-dimethylDNA31 1mg
M19787-01MC-Val-Cit-PAB
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BA2503-10Mc-Val-Cit-PAB-Cl
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