(S) -Seco-Duocarmycin SA

CAT: 0931-T12813-01Size: 1 mgDry Ice: NoHazardous: No

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CAT#:0931-T12813-01Size:1 mg

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24/48H Stock Items & 2 to 6 Weeks non Stock Items.

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CAS Number

152785-82-5

Target

ADC Cytotoxin, DNA Alkylator/Crosslinker, Apoptosis, Antibiotic

Related Pathways

DNA Damage/DNA Repair, Microbiology/Virology, Apoptosis, Antibody-drug Conjugate/ADC Related

Bioactivity

(S) -Seco-Duocarmycin SA is a DNA alkylating agent and antibiotic with potent antitumor activity that can be used to synthesize ADC compounds.

Smiles

C(Cl)[C@H]1C2=C(N(C(=O)C=3NC=4C(C3)=CC(OC)=C(OC)C4OC)C1)C=C(O)C5=C2C=C(C(OC)=O)N5

Molecular Formula

C25H24ClN3O7

Molecular Weight

513.93

Shipping Conditions

Ice Packs

Storage Temperature

-20°C

Chemical Information

(S)-Seco-Duocarmycin SA

CAS Number	152785-82-5
PubChem CID	11005763
IUPAC Name	methyl (8S)-8-(chloromethyl)-4-hydroxy-6-(5,6,7-trimethoxy-1H-indole-2-carbonyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylate
Molecular Formula	C25H24ClN3O7
Molecular Weight	513.9
XLogP	3.7
Topological Polar Surface Area	126
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	7
Heavy Atom Count	36
Formal Charge	0
Complexity	835

SMILES

COC1=C(C(=C2C(=C1)C=C(N2)C(=O)N3C[C@H](C4=C5C=C(NC5=C(C=C43)O)C(=O)OC)CCl)OC)OC

InChI

InChI=1S/C25H24ClN3O7/c1-33-18-6-11-5-14(27-20(11)23(35-3)22(18)34-2)24(31)29-10-12(9-26)19-13-7-15(25(32)36-4)28-21(13)17(30)8-16(19)29/h5-8,12,27-28,30H,9-10H2,1-4H3/t12-/m1/s1

InChIKey

SDJNZXKVYYJDDM-GFCCVEGCSA-N

Chemical Structure

2D Structure

CAS: 152785-82-5

CID: 11005763

Formula: C25H24ClN3O7

MW: 513.9

Interactive 3D Structure

Loading 3D structure...

View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	513.9
XLogP3	3.7
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	7
Exact Mass	513.1302778
Monoisotopic Mass	513.1302778
Topological Polar Surface Area	126 Å²
Heavy Atom Count	36
Formal Charge	0
Complexity	835
Isotope Atom Count	0
Defined Atom Stereocenter Count	1
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

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Catalog	Name
HY-130083	Seco-Duocarmycin TM
RG-A261381-01	Seco-Duocarmycin Ma
GTR19204872-01	Seco-Duocarmycin SA
CGA78582-01	(S) -Seco-duocarmycin sa
MBS5767555	(S)-Seco-Duocarmycin SA
HY-126684	Mal-PEG4-VC-PAB-DMEA-Seco-Duocarmycin SA
MBS3842936-01	Duocarmycin
MBS5769013	Duocarmycin A
GTR19189800-01	Seco-DUBA
HY-19555	Seco Rapamycin

(S) -Seco-Duocarmycin SA

Chemical Information

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