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MC-Val-Cit-PAB-dimethylDNA31

CAT: 0013-GTR19225310-01Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19225310-01Size:100 mg
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Description
MC-Val-Cit-PAB-dimethylDNA31 is a drug-linker conjugate designed for antibody-drug conjugate (ADC) development, delivering the potent cytotoxic agent dimethylDNA31 to tumor cells. This payload also exhibits bactericidal activity against challenging Staphylococcus aureus states, supporting research in targeted oncology and antibacterial therapeutics.
CAS Number
1639352-06-9
Field of Research
Pharmacology & Drug Discovery, Signal Transduction
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
Storage Conditions
-20°C
Notes
For research use only.

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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