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DC41SMe

CAT: 0013-GTR19206088-03Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19206088-03Size:25 mg
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Description
DC41SMe is a cytotoxic DC1 analog derived from the potent DNA alkylator CC-1065. It demonstrates potent activity against various cancer cell lines, including Ramos, Namalwa, and HL60/s cells, with IC50 values in the picomolar range. This compound is a valuable tool for investigating targeted DNA-alkylating agents in oncology research, both in vitro and in vivo.
CAS Number
1354787-71-5
Smiles
C (Cl) [C@H]1C2=C (N (C (=O) C=3NC=4C (C3) =CC (NC (=O) C=5NC=6C (C5) =CC (NC (CCC (SSC) (C) C) =O) =CC6) =CC4) C1) C=C (O) C=7C2=CC=CC7
Molecular Formula
C38H36ClN5O4S2
Molecular Weight
726.31
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

DC41SMe
CAS Number1354787-71-5
PubChem CID71456707
IUPAC NameN-[2-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]-5-[[4-methyl-4-(methyldisulfanyl)pentanoyl]amino]-1H-indole-2-carboxamide
Molecular FormulaC38H36ClN5O4S2
Molecular Weight726.3
XLogP6.8
Topological Polar Surface Area181
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count6
Rotatable Bond Count10
Heavy Atom Count50
Formal Charge0
Complexity1250
SMILES
CC(C)(CCC(=O)NC1=CC2=C(C=C1)NC(=C2)C(=O)NC3=CC4=C(C=C3)NC(=C4)C(=O)N5C[C@H](C6=C5C=C(C7=CC=CC=C76)O)CCl)SSC
InChI
InChI=1S/C38H36ClN5O4S2/c1-38(2,50-49-3)13-12-34(46)40-24-8-10-28-21(14-24)16-30(42-28)36(47)41-25-9-11-29-22(15-25)17-31(43-29)37(48)44-20-23(19-39)35-27-7-5-4-6-26(27)33(45)18-32(35)44/h4-11,14-18,23,42-43,45H,12-13,19-20H2,1-3H3,(H,40,46)(H,41,47)/t23-/m1/s1
InChIKey
WKBZTEPNMBNGJH-HSZRJFAPSA-N
Chemical Structure
2D Structure
2D structure of DC41SMe
CAS: 1354787-71-5
CID: 71456707
Formula: C38H36ClN5O4S2
MW: 726.3
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight726.3
XLogP36.8
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count6
Rotatable Bond Count10
Exact Mass725.1897247
Monoisotopic Mass725.1897247
Topological Polar Surface Area181 Ų
Heavy Atom Count50
Formal Charge0
Complexity1250
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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