Thiocoraline

CAT: 0013-GTR19191594Size: 1 mgDry Ice: NoHazardous: No

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CAT#:0013-GTR19191594Size:1 mg

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Description

Thiocoraline is a depsipeptide antibiotic and DNA bis-intercalator with potent activity against Gram-positive bacteria and various cancer cell lines. It inhibits key enzymes like DNA/RNA polymerases and thymidylate synthase, disrupting nucleic acid synthesis in vitro, making it a valuable tool for anticancer and antimicrobial mechanism studies.

CAS Number

173046-02-1

Field of Research

Infectious Disease & Virology

Smiles

CSCC1N (C) C (=O) C2CSSCC (N (C) C (=O) CNC (=O) C (CSC1=O) NC (=O) c1nc3ccccc3cc1O) C (=O) N (C) C (CSC) C (=O) SCC (NC (=O) c1nc3ccccc3cc1O) C (=O) NCC (=O) N2C

Molecular Formula

C48H56N10O12S6

Molecular Weight

1157.39

Storage Conditions

-20°C

Notes

For research use only.

Chemical Information

Thiocoraline

Thiocoraline has been reported in Micromonospora marina, Micromonospora, and Streptomyces albus with data available.

CAS Number	173046-02-1
PubChem CID	485475
IUPAC Name	3-hydroxy-N-[20-[(3-hydroxyquinoline-2-carbonyl)amino]-2,12,15,25-tetramethyl-11,24-bis(methylsulfanylmethyl)-3,6,10,13,16,19,23,26-octaoxo-9,22,28,29-tetrathia-2,5,12,15,18,25-hexazabicyclo[12.12.4]triacontan-7-yl]quinoline-2-carboxamide
Molecular Formula	C48H56N10O12S6
Molecular Weight	1157.4
XLogP	3.2
Topological Polar Surface Area	450
Hydrogen Bond Donor Count	6
Hydrogen Bond Acceptor Count	20
Rotatable Bond Count	8
Heavy Atom Count	76
Formal Charge	0
Complexity	2000

SMILES

CN1C2CSSCC(C(=O)N(C(C(=O)SCC(C(=O)NCC1=O)NC(=O)C3=NC4=CC=CC=C4C=C3O)CSC)C)N(C(=O)CNC(=O)C(CSC(=O)C(N(C2=O)C)CSC)NC(=O)C5=NC6=CC=CC=C6C=C5O)C

InChI

InChI=1S/C48H56N10O12S6/c1-55-31-23-75-76-24-32(46(68)58(4)34(22-72-6)48(70)74-19-29(41(63)49-17-37(55)61)53-43(65)39-35(59)15-25-11-7-9-13-27(25)51-39)56(2)38(62)18-50-42(64)30(20-73-47(69)33(21-71-5)57(3)45(31)67)54-44(66)40-36(60)16-26-12-8-10-14-28(26)52-40/h7-16,29-34,59-60H,17-24H2,1-6H3,(H,49,63)(H,50,64)(H,53,65)(H,54,66)

InChIKey

UPGGKUQISSWRJJ-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 173046-02-1

CID: 485475

Formula: C48H56N10O12S6

MW: 1157.4

Interactive 3D Structure

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View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	1157.4
XLogP3	3.2
Hydrogen Bond Donor Count	6
Hydrogen Bond Acceptor Count	20
Rotatable Bond Count	8
Exact Mass	1156.24034430
Monoisotopic Mass	1156.24034430
Topological Polar Surface Area	450 Å²
Heavy Atom Count	76
Formal Charge	0
Complexity	2000
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	6
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Alternative Products

Catalog	Name
HY-P3116	Thiocoraline

Thiocoraline

Chemical Information

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