VIP236

CAT: 0931-T88950-02Size: 50 mgDry Ice: NoHazardous: No

1 / 1

CAT#:0931-T88950-02Size:50 mg

Selected

24/48H Stock Items & 2 to 6 Weeks non Stock Items.

Quick Request Actions

CAS Number

2418533-90-9

Bioactivity

VIP236 is a small molecule drug conjugate (SMDCs) composed of an αvβ3 integrin binder linked to an optimized camptothecin topoisomerase I (TOP1) inhibitor payload. This compound exerts anticancer activity by targeting αvβ3 integrin and allows for the payloads release upon cleavage by neutrophil elastase in the tumor microenvironment.

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

Shipping Conditions

Ice Packs

Storage Temperature

-20°C

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 Number	2418533-90-9
PubChem CID	156903273
IUPAC Name	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
Molecular Formula	C72H84N12Na2O20S
Molecular Weight	1515.6
Topological Polar Surface Area	450
Hydrogen Bond Donor Count	9
Hydrogen Bond Acceptor Count	22
Rotatable Bond Count	34
Heavy Atom Count	107
Formal Charge	0
Complexity	3260

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

CAS: 2418533-90-9

CID: 156903273

Formula: C72H84N12Na2O20S

MW: 1515.6

Interactive 3D Structure

Loading 3D structure...

View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	1515.6
Hydrogen Bond Donor Count	9
Hydrogen Bond Acceptor Count	22
Rotatable Bond Count	34
Exact Mass	1514.54409285
Monoisotopic Mass	1514.54409285
Topological Polar Surface Area	450 Å²
Heavy Atom Count	107
Formal Charge	0
Complexity	3260
Isotope Atom Count	0
Defined Atom Stereocenter Count	5
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	3
Compound Is Canonicalized	Yes

Related Products

Catalog	Name
T206705-01	VIP36

Alternative Products

Catalog	Name
GTR19238397-01	VIP236

VIP236

Chemical Information

Related Products

Alternative Products

Popular Products