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VIP236

CAT: 0013-GTR19238397-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19238397-01Size:10 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
VIP236 is a small molecule drug conjugate (SMDC) designed for targeted cancer therapy. It selectively binds to αvβ3 integrin on tumor cells and, upon cleavage by neutrophil elastase in the tumor microenvironment, releases a potent TOP1 inhibitor payload. This mechanism enables precise drug delivery and has demonstrated antitumor efficacy in preclinical in vivo models.
CAS Number
2418533-90-9
Smiles
O=C1N2C (C3=NC4=CC=CC=C4C (CC) =C3C2) =CC5=C1COC ([C@@]5 (CC) OC ([C@H] (C (C) C) NC ([C@H]6N (CCC6) C ([C@H] (CC ([O-]) =O) NC (CCOCCOCCOCCNC (NC7=CC=C (C=C7) NC (N[C@@H] (C8=CC (NS (=O) (C9=CC (NC (NCCC) =O) =CC=C9) =O) =CC=C8) CC ([O-]) =O) =O) =O) =O) =O) =O) =O) =O.[Na+].[Na+]
Molecular Formula
C72H84N12Na2O20S
Molecular Weight
1515.55
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

disodium;(3S)-3-[3-[2-[2-[2-[[4-[[(1R)-2-carboxylato-1-[3-[[3-(propylcarbamoylamino)phenyl]sulfonylamino]phenyl]ethyl]carbamoylamino]phenyl]carbamoylamino]ethoxy]ethoxy]ethoxy]propanoylamino]-4-[(2S)-2-[[(2S)-1-[[(19S)-10,19-diethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl]oxy]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-oxobutanoate
CAS Number2418533-90-9
PubChem CID156903273
IUPAC Namedisodium;(3S)-3-[3-[2-[2-[2-[[4-[[(1R)-2-carboxylato-1-[3-[[3-(propylcarbamoylamino)phenyl]sulfonylamino]phenyl]ethyl]carbamoylamino]phenyl]carbamoylamino]ethoxy]ethoxy]ethoxy]propanoylamino]-4-[(2S)-2-[[(2S)-1-[[(19S)-10,19-diethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl]oxy]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-oxobutanoate
Molecular FormulaC72H84N12Na2O20S
Molecular Weight1515.6
Topological Polar Surface Area450
Hydrogen Bond Donor Count9
Hydrogen Bond Acceptor Count22
Rotatable Bond Count34
Heavy Atom Count107
Formal Charge0
Complexity3260
SMILES
CCCNC(=O)NC1=CC(=CC=C1)S(=O)(=O)NC2=CC=CC(=C2)[C@@H](CC(=O)[O-])NC(=O)NC3=CC=C(C=C3)NC(=O)NCCOCCOCCOCCC(=O)N[C@@H](CC(=O)[O-])C(=O)N4CCC[C@H]4C(=O)N[C@@H](C(C)C)C(=O)O[C@]5(C6=C(COC5=O)C(=O)N7CC8=C(C9=CC=CC=C9N=C8C7=C6)CC)CC.[Na+].[Na+]
InChI
InChI=1S/C72H86N12O20S.2Na/c1-6-26-73-69(95)77-46-15-12-17-48(36-46)105(98,99)82-47-16-11-14-43(35-47)55(38-60(86)87)80-71(97)76-45-23-21-44(22-24-45)75-70(96)74-27-30-101-32-34-102-33-31-100-29-25-59(85)78-56(39-61(88)89)66(92)83-28-13-20-57(83)64(90)81-62(42(4)5)67(93)104-72(8-3)53-37-58-63-51(40-84(58)65(91)52(53)41-103-68(72)94)49(7-2)50-18-9-10-19-54(50)79-63;;/h9-12,14-19,21-24,35-37,42,55-57,62,82H,6-8,13,20,25-34,38-41H2,1-5H3,(H,78,85)(H,81,90)(H,86,87)(H,88,89)(H2,73,77,95)(H2,74,75,96)(H2,76,80,97);;/q;2*+1/p-2/t55-,56+,57+,62+,72+;;/m1../s1
InChIKey
ZVBHCHRVKCGYDA-YBUSIOMQSA-L
Chemical Structure
2D Structure
2D structure of disodium;(3S)-3-[3-[2-[2-[2-[[4-[[(1R)-2-carboxylato-1-[3-[[3-(propylcarbamoylamino)phenyl]sulfonylamino]phenyl]ethyl]carbamoylamino]phenyl]carbamoylamino]ethoxy]ethoxy]ethoxy]propanoylamino]-4-[(2S)-2-[[(2S)-1-[[(19S)-10,19-diethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl]oxy]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-oxobutanoate
CAS: 2418533-90-9
CID: 156903273
Formula: C72H84N12Na2O20S
MW: 1515.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1515.6
Hydrogen Bond Donor Count9
Hydrogen Bond Acceptor Count22
Rotatable Bond Count34
Exact Mass1514.54409285
Monoisotopic Mass1514.54409285
Topological Polar Surface Area450 Ų
Heavy Atom Count107
Formal Charge0
Complexity3260
Isotope Atom Count0
Defined Atom Stereocenter Count5
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count3
Compound Is CanonicalizedYes

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