DC1SMe

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Basic information

CAS: 501666-85-9
Standard SMILES: CSSCCC(=O)Nc1ccc2[nH]c(C(=O)Nc3ccc4[nH]c(C(=O)N5C[C@@H](CCl)c6c5cc(O)c5ccccc65)cc4c3)cc2c1
InChIKey: TVEHPTDUSKNJAT-OAQYLSRUSA-N
Molecular formula: C35H30ClN5O4S2
Average molar mass: 684.2 g/mol

Names & identifiers

Preferred name: DC1SMe
IUPAC: N-[2-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]-5-[3-(methyldisulfanyl)propanoylamino]-1H-indole-2-carboxamide
English name: DC1-SMe
Molecular formula: C35H30ClN5O4S2
Molecular weight: 684.23

Names & synonyms

DC1SMeDC1-SMe501666-85-9N-[2-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]-5-[3-(methyldisulfanyl)propanoylamino]-1H-indole-2-carboxamideDC1SMe?C35H30ClN5O4S2orb1709919CHEMBL2158596SCHEMBL12126154N-{2-[(1S)-1-(chloromethyl)-5-hydroxy-1H,2H,3H-benzo[e]indole-3-carbonyl]-1H-indol-5-yl}-5-[3-(methyldisulfanyl)propanamido]-1H-indole-2-carboxamideEX-A12353MFCD31746905

Show more names

DC1SMe,DC-1SMe1H-Indole-2-carboxamide, N-[2-[[(1S)-1-(chloromethyl)-1,2-dihydro-5-hydroxy-3H-benz[e]indol-3-yl]carbonyl]-1H-indol-5-yl]-5-[[3-(methyldithio)-1-oxopropyl]amino]-

AKOS040732932DA-72593HY-112898CS-0067641G16483T10969(S)-N-(2-(1-(Chloromethyl)-5-hydroxy-2,3-dihydro-1H-benzo[e]indole-3-carbonyl)-1H-indol-5-yl)-5-(3-(methyldisulfanyl)propanamido)-1H-indole-2-carboxamide

Database identifiers

CAS: 501666-85-9
ChEMBL: CHEMBL2158596

Properties

Computed structural properties

XLogP: 5.8
Topological polar surface area: 181 Å²
Hydrogen bond donors: 5
Hydrogen bond acceptors: 6
Rotatable bonds: 9
Heavy atoms: 47
Formal charge: 0
Complexity: 1,150

Physicochemical properties

Boiling point: 961.4 · 961.4±65.0 °C(Predicted)
Density: 1.522 · 1.522±0.06 g/cm3(Predicted)
pka: 9.47 · 9.47±0.40(Predicted)
form: Solid
color: Light yellow to yellow

Chemistry & industry

Applications · 1 item

UsesDC1Sme, a DC1 derivative, exhibits IC50 values of 22 pM, 10 pM, 32 pM and 250 pM for Ramos, Namalwa, HL60/s and COLO 205 cancer cells, respectively. DC1, an analogue of the minor groove-binding DNA alkylator CC-1065, is a ADC Cytotoxin. DC1 can be used in synthesis of antibody-drug conjugates for the targeted treatment of cancer.

Upstream & downstream products

Upstream raw materials

DC0-NH2 Propanoic acid, 3-(Methyldithio)-

Related reactions

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Compound notes

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