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NMS-P528

CAT: 0013-GTR19234507-01Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19234507-01Size:25 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
NMS-P528 is a duocarmycin-based compound designed as a potent payload for antibody-drug conjugates (ADCs), specifically used in the synthesis of the ADC candidate NMS-P945. It is applied in oncology research for evaluating cytotoxic activity in both in vitro and in vivo experimental models.
CAS Number
1466546-45-1
Field of Research
Neuroscience; Epigenetics & Chromatin
Smiles
C (Cl) [C@H]1C2=C (N (C (=O) C3=CC=4C (N3) =CC=C (OCCN5CCCC5) C4) C1) C=C (O) C6=C2C (C) =CS6
Molecular Formula
C27H28ClN3O3S
Molecular Weight
510.05
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

[(8S)-8-(chloromethyl)-4-hydroxy-1-methyl-7,8-dihydrothieno[3,2-e]indol-6-yl]-[5-(2-pyrrolidin-1-ylethoxy)-1H-indol-2-yl]methanone
CAS Number1466546-45-1
PubChem CID89862689
IUPAC Name[(8S)-8-(chloromethyl)-4-hydroxy-1-methyl-7,8-dihydrothieno[3,2-e]indol-6-yl]-[5-(2-pyrrolidin-1-ylethoxy)-1H-indol-2-yl]methanone
Molecular FormulaC27H28ClN3O3S
Molecular Weight510.0
XLogP5.3
Topological Polar Surface Area97
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count5
Rotatable Bond Count6
Heavy Atom Count35
Formal Charge0
Complexity770
SMILES
CC1=CSC2=C(C=C3C(=C12)[C@@H](CN3C(=O)C4=CC5=C(N4)C=CC(=C5)OCCN6CCCC6)CCl)O
InChI
InChI=1S/C27H28ClN3O3S/c1-16-15-35-26-23(32)12-22-25(24(16)26)18(13-28)14-31(22)27(33)21-11-17-10-19(4-5-20(17)29-21)34-9-8-30-6-2-3-7-30/h4-5,10-12,15,18,29,32H,2-3,6-9,13-14H2,1H3/t18-/m1/s1
InChIKey
DLGMWIQPGAEPPC-GOSISDBHSA-N
Chemical Structure
2D Structure
2D structure of [(8S)-8-(chloromethyl)-4-hydroxy-1-methyl-7,8-dihydrothieno[3,2-e]indol-6-yl]-[5-(2-pyrrolidin-1-ylethoxy)-1H-indol-2-yl]methanone
CAS: 1466546-45-1
CID: 89862689
Formula: C27H28ClN3O3S
MW: 510.0
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight510.0
XLogP35.3
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count5
Rotatable Bond Count6
Exact Mass509.1539906
Monoisotopic Mass509.1539906
Topological Polar Surface Area97 Ų
Heavy Atom Count35
Formal Charge0
Complexity770
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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