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C-11

CAT: 0931-T10640-01Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0931-T10640-01Size:100 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
2007965-97-9
Target
Microtubule Associated, ADC Cytotoxin
Related Pathways
Cytoskeletal Signaling, Antibody-drug Conjugate/ADC Related
Bioactivity
C-11 is a tubulin inhibitor and functions as an ADC cytotoxin, exhibiting cytotoxicity for carcinoma cell lines.
Smiles
[C@H](C[C@@H](N(C([C@@H](NC(=O)[C@@]1(C)CCCN1C)[C@H](CC)C)=O)C)C(C)C)(OC(C)=O)C2=NC(C(N[C@@H](CC3=CC=C(N)C=C3)C[C@@H](C(O)=O)C)=O)=CS2
Molecular Formula
C38H58N6O7S
Molecular Weight
742.97
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

(2~{s},4~{r})-4-[[2-[(1~{r},3~{r})-1-Acetyloxy-3-[[(2~{s},3~{s})-2-[[(2~{r})-1,2-Dimethylpyrrolidin-2-Yl]carbonylamino]-3-Methyl-Pentanoyl]-Methyl-Amino]-4-Methyl-Pentyl]-1,3-Thiazol-4-Yl]carbonylamino]-5-(4-Aminophenyl)-2-Methyl-Pentanoic Acid
CAS Number2007965-97-9
PubChem CID123131779
IUPAC Name(2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S,3S)-2-[[(2R)-1,2-dimethylpyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-aminophenyl)-2-methylpentanoic acid
Molecular FormulaC38H58N6O7S
Molecular Weight743.0
XLogP2.9
Topological Polar Surface Area213
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count11
Rotatable Bond Count19
Heavy Atom Count52
Formal Charge0
Complexity1230
SMILES
CC[C@H](C)[C@@H](C(=O)N(C)[C@H](C[C@H](C1=NC(=CS1)C(=O)N[C@@H](CC2=CC=C(C=C2)N)C[C@H](C)C(=O)O)OC(=O)C)C(C)C)NC(=O)[C@]3(CCCN3C)C
InChI
InChI=1S/C38H58N6O7S/c1-10-23(4)32(42-37(50)38(7)16-11-17-43(38)8)35(47)44(9)30(22(2)3)20-31(51-25(6)45)34-41-29(21-52-34)33(46)40-28(18-24(5)36(48)49)19-26-12-14-27(39)15-13-26/h12-15,21-24,28,30-32H,10-11,16-20,39H2,1-9H3,(H,40,46)(H,42,50)(H,48,49)/t23-,24-,28+,30+,31+,32-,38+/m0/s1
InChIKey
YYYFRRSYTVJIOE-WWAIPBPMSA-N
Chemical Structure
2D Structure
2D structure of (2~{s},4~{r})-4-[[2-[(1~{r},3~{r})-1-Acetyloxy-3-[[(2~{s},3~{s})-2-[[(2~{r})-1,2-Dimethylpyrrolidin-2-Yl]carbonylamino]-3-Methyl-Pentanoyl]-Methyl-Amino]-4-Methyl-Pentyl]-1,3-Thiazol-4-Yl]carbonylamino]-5-(4-Aminophenyl)-2-Methyl-Pentanoic Acid
CAS: 2007965-97-9
CID: 123131779
Formula: C38H58N6O7S
MW: 743.0
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight743.0
XLogP32.9
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count11
Rotatable Bond Count19
Exact Mass742.40876938
Monoisotopic Mass742.40876938
Topological Polar Surface Area213 Ų
Heavy Atom Count52
Formal Charge0
Complexity1230
Isotope Atom Count0
Defined Atom Stereocenter Count7
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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