EMC-AANL-DOX

CAT: 0013-GTR19274451-01Size: 50 mgDry Ice: NoHazardous: No

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CAT#:0013-GTR19274451-01Size:50 mg

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Description

EMC-AANL-DOX is a prodrug conjugate of Doxorubicin (DOX) activated by cysteine proteases. It exhibits antitumor activity in murine models of neuroblastoma (NB), breast cancer (4T1), fibrosarcoma (HT1080), and colorectal cancer liver metastases (CT26) . EMC-AANL-DOX is applicable for cancer research.

CAS Number

1431625-66-9

Smiles

OC=1C2=C ([C@@H] (O[C@H]3C[C@H] (NC ([C@@H] (NC ([C@@H] (NC ([C@@H] (NC ([C@@H] (NC (CCCCCN4C (=O) C=CC4=O) =O) C) =O) C) =O) CC (N) =O) =O) CC (C) C) =O) [C@H] (O) [C@H] (C) O3) C[C@@] (C (CO) =O) (O) C2) C (O) =C5C1C (=O) C=6C (C5=O) =C (OC) C=CC6

Molecular Formula

C53H67N7O19

Molecular Weight

1106.15

Storage Conditions

-20°C

Notes

For research use only.

Chemical Information

(2S)-2-[[(2S)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]propanoyl]amino]propanoyl]amino]-N-[(2S)-1-[[(2S,3S,4S,6R)-3-hydroxy-2-methyl-6-[[(1S,3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]butanediamide

CAS Number	1431625-66-9
PubChem CID	129054611
IUPAC Name	(2S)-2-[[(2S)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]propanoyl]amino]propanoyl]amino]-N-[(2S)-1-[[(2S,3S,4S,6R)-3-hydroxy-2-methyl-6-[[(1S,3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]butanediamide
Molecular Formula	C53H67N7O19
Molecular Weight	1106.1
XLogP	0.6
Topological Polar Surface Area	406
Hydrogen Bond Donor Count	11
Hydrogen Bond Acceptor Count	19
Rotatable Bond Count	24
Heavy Atom Count	79
Formal Charge	0
Complexity	2350

SMILES

C[C@H]1[C@H]([C@H](C[C@@H](O1)O[C@H]2C[C@@](CC3=C2C(=C4C(=C3O)C(=O)C5=C(C4=O)C(=CC=C5)OC)O)(C(=O)CO)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)CCCCCN6C(=O)C=CC6=O)O

InChI

InChI=1S/C53H67N7O19/c1-23(2)17-30(59-52(75)31(18-35(54)63)58-50(73)25(4)56-49(72)24(3)55-36(64)13-8-7-9-16-60-37(65)14-15-38(60)66)51(74)57-29-19-39(78-26(5)44(29)67)79-33-21-53(76,34(62)22-61)20-28-41(33)48(71)43-42(46(28)69)45(68)27-11-10-12-32(77-6)40(27)47(43)70/h10-12,14-15,23-26,29-31,33,39,44,61,67,69,71,76H,7-9,13,16-22H2,1-6H3,(H2,54,63)(H,55,64)(H,56,72)(H,57,74)(H,58,73)(H,59,75)/t24-,25-,26-,29-,30-,31-,33-,39-,44+,53-/m0/s1

InChIKey

GKPRLLUOOKZJLM-RKBSJGNFSA-N

Chemical Structure

2D Structure

CAS: 1431625-66-9

CID: 129054611

Formula: C53H67N7O19

MW: 1106.1

Interactive 3D Structure

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View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	1106.1
XLogP3	0.6
Hydrogen Bond Donor Count	11
Hydrogen Bond Acceptor Count	19
Rotatable Bond Count	24
Exact Mass	1105.44917293
Monoisotopic Mass	1105.44917293
Topological Polar Surface Area	406 Å²
Heavy Atom Count	79
Formal Charge	0
Complexity	2350
Isotope Atom Count	0
Defined Atom Stereocenter Count	10
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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GTR19338541-01	DOX-PEG-Cy3
GTR19069607-01	P-ESBP-DOX
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Alternative Products

Catalog	Name
HY-176869	EMC-AANL-DOX
ABC-TC0363	H-EMC-SS
BA1172-5	Alloc-DOX
BA1090-1	Dox-btn2
29212-1	Czapek - Dox Agar
30620111-2	Czapek Dox Agar
TP2991-01	P-ESBP-DOX
MBS5776918	DOX-NOP1 HCl
C07616-01	Doxorubicin (DOX) HCl
HY-D2437	DOX-PEG-Cy3

EMC-AANL-DOX

Chemical Information

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