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DC41

CAT: 0013-GTR19206087-01Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19206087-01Size:50 mg
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Description
DC41 is a synthetic analog derived from the DC1 compound, which itself is a simplified version of the potent anticancer agent CC-1065. As a DNA alkylating agent, it is used in research for studying targeted cancer therapies, with applications in both in vitro cytotoxicity assays and in vivo tumor model studies.
CAS Number
1354787-69-1
Smiles
C (Cl) [C@H]1C2=C (N (C (=O) C=3NC=4C (C3) =CC (NC (=O) C=5NC=6C (C5) =CC (NC (CCC (C) (C) S) =O) =CC6) =CC4) C1) C=C (O) C=7C2=CC=CC7
Molecular Formula
C37H34ClN5O4S
Molecular Weight
680.22
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

CID 56951380
CAS Number1354787-69-1
PubChem CID56951380
IUPAC NameN-[2-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]-5-[(4-methyl-4-sulfanylpentanoyl)amino]-1H-indole-2-carboxamide
Molecular FormulaC37H34ClN5O4S
Molecular Weight680.2
XLogP6.4
Topological Polar Surface Area131
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count5
Rotatable Bond Count8
Heavy Atom Count48
Formal Charge0
Complexity1210
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)S
InChI
InChI=1S/C37H34ClN5O4S/c1-37(2,48)12-11-33(45)39-23-7-9-27-20(13-23)15-29(41-27)35(46)40-24-8-10-28-21(14-24)16-30(42-28)36(47)43-19-22(18-38)34-26-6-4-3-5-25(26)32(44)17-31(34)43/h3-10,13-17,22,41-42,44,48H,11-12,18-19H2,1-2H3,(H,39,45)(H,40,46)/t22-/m1/s1
InChIKey
WVQLZKRXHPZHLA-JOCHJYFZSA-N
Chemical Structure
2D Structure
2D structure of CID 56951380
CAS: 1354787-69-1
CID: 56951380
Formula: C37H34ClN5O4S
MW: 680.2
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight680.2
XLogP36.4
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count5
Rotatable Bond Count8
Exact Mass679.2020035
Monoisotopic Mass679.2020035
Topological Polar Surface Area131 Ų
Heavy Atom Count48
Formal Charge0
Complexity1210
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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A20146-5DC41 5mg

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