N-ACETYL CALICHEAMICIN

Details

Stereochemistry	ABSOLUTE
Molecular Formula	C57H76IN3O22S4
Molecular Weight	1410.385
Optical Activity	UNSPECIFIED
Defined Stereocenters	19 / 19
E/Z Centers	1
Charge	0

SHOW SMILES / InChI

Structure Search

SMILES

[H][C@@]1(C[C@H](OC)[C@H](CO1)N(CC)C(C)=O)O[C@@H]2[C@@H](O)[C@H](NO[C@H]3C[C@H](O)[C@H](SC(=O)C4=C(OC)C(OC)=C(O[C@@H]5O[C@@H](C)[C@H](O)[C@@H](OC)[C@H]5O)C(I)=C4C)[C@@H](C)O3)[C@@H](C)O[C@H]2O[C@@]6([H])C#CC=CC#C[C@]7(O)CC(=O)C(NC(=O)OC)=C6C7=CCSSSC

InChI

InChIKey=WPDOZYZAJKUVRZ-IOCYQWGVSA-N

InChI=1S/C57H76IN3O22S4/c1-13-61(30(6)62)32-25-76-37(23-36(32)71-7)81-50-45(66)42(27(3)78-55(50)80-35-18-16-14-15-17-20-57(70)24-34(64)43(59-56(69)75-11)40(35)31(57)19-21-85-87-84-12)60-83-38-22-33(63)52(29(5)77-38)86-53(68)39-26(2)41(58)48(51(74-10)47(39)72-8)82-54-46(67)49(73-9)44(65)28(4)79-54/h14-15,19,27-29,32-33,35-38,42,44-46,49-50,52,54-55,60,63,65-67,70H,13,21-25H2,1-12H3,(H,59,69)/b15-14-,31-19+/t27-,28+,29-,32+,33+,35+,36+,37+,38+,42-,44+,45+,46-,49-,50-,52-,54+,55+,57+/m1/s1

HIDE SMILES / InChI

Molecular Formula	C57H76IN3O22S4
Molecular Weight	1410.385
Charge	0
Count

Stereochemistry	ABSOLUTE
Additional Stereochemistry	No
Defined Stereocenters	19 / 19
E/Z Centers	1
Optical Activity	UNSPECIFIED

Approval Year

Targets

Primary Target	Pharmacology	Condition	Potency
DNA 278 Target ID: CHEMBL2311221 Sources: http://www.probechem.com/products_N-Acetyl-Calicheamicin.aspx \| https://www.ncbi.nlm.nih.gov/pubmed/17942233	Interacts 323

PubMed

Title	Date	PubMed
Gemtuzumab ozogamicin in the treatment of acute myeloid leukemia.	2008 Feb	17942233

Substance Class	Chemical Created by `admin` on `Fri Dec 15 16:24:17 GMT 2023` Edited by `admin` on `Fri Dec 15 16:24:17 GMT 2023`
Record UNII	O5OM4Y63JX
Record Status	`Validated (UNII)`
Record Version

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Name

Type

Language

N-ACETYL CALICHEAMICIN

Common Name

English

CARBAMIC ACID, ((1R,4Z,8S,13E)-8-((2-O-(4-(ACETYLETHYLAMINO)-2,4-DIDEOXY-3-O-METHYL-.ALPHA.-L-THREO-PENTOPYRANOSYL)-4,6-DIDEOXY-4-(((2,6-DIDEOXY-4-S-(4-((6-DEOXY-3-O-METHYL-.ALPHA.-L-MANNOPYRANOSYL)OXY)-3-IODO-5,6-DIMETHOXY-2-METHYLBENZOYL)-4-THIO-.BETA.

Systematic Name

English

N-ACETYLCALICHEAMICIN .GAMMA.

Common Name

English

N-ACETYL-.GAMMA.-CALICHEAMICIN

Common Name

English

N-ACETYL LL-E33288.GAMMA.1I

Code

English

Code System Code Type Description

PUBCHEM

122705998

Created by admin on Fri Dec 15 16:24:17 GMT 2023 , Edited by admin on Fri Dec 15 16:24:17 GMT 2023

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FDA UNII

O5OM4Y63JX

Created by admin on Fri Dec 15 16:24:17 GMT 2023 , Edited by admin on Fri Dec 15 16:24:17 GMT 2023

PRIMARY

CAS

108212-76-6

Created by admin on Fri Dec 15 16:24:17 GMT 2023 , Edited by admin on Fri Dec 15 16:24:17 GMT 2023

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