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Macropa-NCS

CAT: 0931-T11936-01Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0931-T11936-01Size:25 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
2146095-31-8
Target
ADC Linker
Related Pathways
Antibody-drug Conjugate/ADC Related
Bioactivity
Macropa-NCS is a macropa bifunctional analog with antitumor activity and can be used to study prostate cancer.
Smiles
O=C(O)C=1N=C(C=CC1)CN2CCOCCOCCN(CC3=NC(=CC(N=C=S)=C3)C(=O)O)CCOCCOCC2
Molecular Formula
C27H35N5O8S
Molecular Weight
589.66
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

Macropa-NCS
CAS Number2146095-31-8
PubChem CID135349208
IUPAC Name6-[[16-[(6-carboxy-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]-4-isothiocyanatopyridine-2-carboxylic acid
Molecular FormulaC27H35N5O8S
Molecular Weight589.7
XLogP-3
Topological Polar Surface Area188
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count14
Rotatable Bond Count7
Heavy Atom Count41
Formal Charge0
Complexity816
SMILES
C1COCCOCCN(CCOCCOCCN1CC2=NC(=CC=C2)C(=O)O)CC3=NC(=CC(=C3)N=C=S)C(=O)O
InChI
InChI=1S/C27H35N5O8S/c33-26(34)24-3-1-2-21(29-24)18-31-4-8-37-12-14-39-10-6-32(7-11-40-15-13-38-9-5-31)19-23-16-22(28-20-41)17-25(30-23)27(35)36/h1-3,16-17H,4-15,18-19H2,(H,33,34)(H,35,36)
InChIKey
PKCFWCMMZOUICG-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Macropa-NCS
CAS: 2146095-31-8
CID: 135349208
Formula: C27H35N5O8S
MW: 589.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight589.7
XLogP3-3
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count14
Rotatable Bond Count7
Exact Mass589.22063427
Monoisotopic Mass589.22063427
Topological Polar Surface Area188 Ų
Heavy Atom Count41
Formal Charge0
Complexity816
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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T11938-01Macropa-NH2 hydrochloride
T19411-01Macropa-NH2 diester
T69259-01NCS-356 sodium
T78111-01NCS-382 sodium
T71533-01NCS-356 sodium monohydrate

Alternative Products

CatalogName
HY-111605Macropa-NCS
A19293-100Macropa-NCS 100mg
A19293-1Macropa-NCS 1mg
A19293-25Macropa-NCS 25mg
A19293-50Macropa-NCS 50mg
A19293-10Macropa-NCS 10mg
A19293-5Macropa-NCS 5mg
HY-111895Macropa-NH2
HY-160131-01Macropa
HY-163608Ac-macropa

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