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DC4

CAT: 0013-GTR19229787-01Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19229787-01Size:100 mg
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Description
DC4 is a cytotoxic small molecule used as a warhead in the synthesis of antibody-drug conjugates (ADCs) for targeted cancer therapy. Its application is investigated in both in vitro cytotoxicity assays and in vivo xenograft models to evaluate the efficacy of novel ADC constructs in oncology research.
CAS Number
615538-48-2
Field of Research
Signal Transduction
Smiles
C (=O) (N1C2=C (C=3C (C (OP (=O) (O) O) =C2) =CC=CC3) [C@H] (CCl) C1) C=4NC=5C (C4) =CC (NC (=O) C=6NC=7C (C6) =CC (NC (CCS) =O) =CC7) =CC5
Molecular Formula
C34H29ClN5O7PS
Molecular Weight
718.12
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

(S)-1-(Chloromethyl)-3-(5-(5-(3-mercaptopropanamido)-1H-indole-2-carboxamido)-1H-indole-2-carbonyl)-2,3-dihydro-1H-benzo[e]indol-5-yl dihydrogen phosphate
CAS Number615538-48-2
PubChem CID56949756
IUPAC Name[(1S)-1-(chloromethyl)-3-[5-[[5-(3-sulfanylpropanoylamino)-1H-indole-2-carbonyl]amino]-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] dihydrogen phosphate
Molecular FormulaC34H29ClN5O7PS
Molecular Weight718.1
XLogP4.1
Topological Polar Surface Area178
Hydrogen Bond Donor Count7
Hydrogen Bond Acceptor Count8
Rotatable Bond Count9
Heavy Atom Count49
Formal Charge0
Complexity1300
SMILES
C1[C@H](C2=C(N1C(=O)C3=CC4=C(N3)C=CC(=C4)NC(=O)C5=CC6=C(N5)C=CC(=C6)NC(=O)CCS)C=C(C7=CC=CC=C72)OP(=O)(O)O)CCl
InChI
InChI=1S/C34H29ClN5O7PS/c35-16-20-17-40(29-15-30(47-48(44,45)46)23-3-1-2-4-24(23)32(20)29)34(43)28-14-19-12-22(6-8-26(19)39-28)37-33(42)27-13-18-11-21(5-7-25(18)38-27)36-31(41)9-10-49/h1-8,11-15,20,38-39,49H,9-10,16-17H2,(H,36,41)(H,37,42)(H2,44,45,46)/t20-/m1/s1
InChIKey
PWGCKOQNKYABMN-HXUWFJFHSA-N
Chemical Structure
2D Structure
2D structure of (S)-1-(Chloromethyl)-3-(5-(5-(3-mercaptopropanamido)-1H-indole-2-carboxamido)-1H-indole-2-carbonyl)-2,3-dihydro-1H-benzo[e]indol-5-yl dihydrogen phosphate
CAS: 615538-48-2
CID: 56949756
Formula: C34H29ClN5O7PS
MW: 718.1
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight718.1
XLogP34.1
Hydrogen Bond Donor Count7
Hydrogen Bond Acceptor Count8
Rotatable Bond Count9
Exact Mass717.1213841
Monoisotopic Mass717.1213841
Topological Polar Surface Area178 Ų
Heavy Atom Count49
Formal Charge0
Complexity1300
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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