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U-031

CAT: 0804-HY-179256Size: 1 EachDry Ice: NoHazardous: No
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CAT#:0804-HY-179256Size:1 Each
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Description
U-031 is an anti-tumor agent. U-031 can be connected to monoclonal antibodies via linkers to form antibody-drug conjugate (ADC) molecules. U-031 is commonly used in cancer research[1].
CAS Number
2980737-89-9
UNSPSC
12352005
Target
ADC Payload
Related Pathways
Antibody-drug Conjugate/ADC Related
Field of Research
Cancer
Smiles
O=P(O)(O)O[C@@H](C1=CC=CC=C1)[C@@H](C)NC([C@H](C)[C@H]([C@@]2([H])N(CCC2)C(C[C@@H](OC)[C@H]([C@@H](C)CC)N(C)C([C@H](C(C)C)NC([C@@H](N(C)C)C(C)C)=O)=O)=O)OC)=O
Molecular Formula
C40H70N5O10P
Molecular Weight
811.99
References & Citations
[1]Tsuzaki, Yasunori, et al. Antibody-multidrug conjugate precursor and synthetic intermediate thereof. WO2023234427.
Shipping Conditions
Room temperature
Scientific Category
Reference compound1
Clinical Information
No Development Reported

Chemical Information

[(1S,2R)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-1-phenylpropyl] dihydrogen phosphate
CAS Number2980737-89-9
PubChem CID176837063
IUPAC Name[(1S,2R)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-1-phenylpropyl] dihydrogen phosphate
Molecular FormulaC40H70N5O10P
Molecular Weight812.0
XLogP1.2
Topological Polar Surface Area187
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count11
Rotatable Bond Count22
Heavy Atom Count56
Formal Charge0
Complexity1310
SMILES
CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@@H]([C@@H](C)C(=O)N[C@H](C)[C@H](C2=CC=CC=C2)OP(=O)(O)O)OC)OC)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)N(C)C
InChI
InChI=1S/C40H70N5O10P/c1-14-26(6)35(44(11)40(49)33(24(2)3)42-39(48)34(25(4)5)43(9)10)31(53-12)23-32(46)45-22-18-21-30(45)36(54-13)27(7)38(47)41-28(8)37(55-56(50,51)52)29-19-16-15-17-20-29/h15-17,19-20,24-28,30-31,33-37H,14,18,21-23H2,1-13H3,(H,41,47)(H,42,48)(H2,50,51,52)/t26-,27+,28+,30-,31+,33-,34-,35-,36+,37+/m0/s1
InChIKey
ZSWUVCCEUCTODP-FEFUEGSOSA-N
Chemical Structure
2D Structure
2D structure of [(1S,2R)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-1-phenylpropyl] dihydrogen phosphate
CAS: 2980737-89-9
CID: 176837063
Formula: C40H70N5O10P
MW: 812.0
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight812.0
XLogP31.2
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count11
Rotatable Bond Count22
Exact Mass811.48603044
Monoisotopic Mass811.48603044
Topological Polar Surface Area187 Ų
Heavy Atom Count56
Formal Charge0
Complexity1310
Isotope Atom Count0
Defined Atom Stereocenter Count10
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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