thiocoraline A
AlkaPlorer ID: AK011666
Synonym: None
IUPAC Name: 3-hydroxy-N-[(1R,7S,11S,14R,20S,24S)-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
Structure
SMILES: CSC[C@H]1C(=O)SC[C@@H](NC(=O)C2=NC3=CC=CC=C3C=C2O)C(O)=NCC(=O)N(C)[C@H]2CSSC[C@@H](C(=O)N1C)N(C)C(=O)CN=C(O)[C@H](NC(=O)C1=NC3=CC=CC=C3C=C1O)CSC(=O)[C@H](CSC)N(C)C2=O
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)/t29-,30-,31+,32+,33+,34+/m1/s1
InChIKey: UPGGKUQISSWRJJ-ZRBWWFCKSA-N
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Micromonospora sp. | Micromonospora | Micromonosporaceae | Micromonosporales | Actinomycetes | Actinomycetota | None | Bacteria |
Properties Information
Molecule Weight: 1157.4359999999997
TPSA？: 305.0
MolLogP？: 2.9664000000000046
Number of H-Donors: 6
Number of H-Acceptors: 20
RingCount: 6
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Homo sapiens | A549 | EC50 | 10.0 | nM | 10.1021/acs.jnatprod.5b00428 |
| Homo sapiens | A549 | GI50 | 4.8 | nM | 10.1021/jm070381s |
| Homo sapiens | A549 | LC50 | 95.6 | nM | 10.1021/jm070381s |
| Homo sapiens | A549 | TGI | 19.3 | nM | 10.1021/jm070381s |
| Homo sapiens | DU-145 | GI50 | 1.9 | nM | 10.1021/jm070381s |
| Homo sapiens | DU-145 | LC50 | 1481.3 | nM | 10.1021/jm070381s |
| Homo sapiens | DU-145 | TGI | 6.4 | nM | 10.1021/jm070381s |
| Homo sapiens | HeLa | GI50 | 1.3 | nM | 10.1021/jm070381s |
| Homo sapiens | HeLa | LC50 | 22.6 | nM | 10.1021/jm070381s |
| Homo sapiens | HeLa | TGI | 4.7 | nM | 10.1021/jm070381s |
| Homo sapiens | HT-29 | GI50 | 3.9 | nM | 10.1021/jm070381s |
| Homo sapiens | HT-29 | LC50 | 6293.3 | nM | 10.1021/jm070381s |
| Homo sapiens | HT-29 | TGI | 73.6 | nM | 10.1021/jm070381s |
| Homo sapiens | K562 | GI50 | 1.3 | nM | 10.1021/jm070381s |
| Homo sapiens | K562 | LC50 | 9.2 | nM | 10.1021/jm070381s |
| Homo sapiens | K562 | TGI | 4.6 | nM | 10.1021/jm070381s |
| Homo sapiens | LNCaP | GI50 | 3.0 | nM | 10.1021/jm070381s |
| Homo sapiens | LNCaP | LC50 | 14.2 | nM | 10.1021/jm070381s |
| Homo sapiens | LNCaP | TGI | 5.0 | nM | 10.1021/jm070381s |
| Homo sapiens | LoVo | GI50 | 7.2 | nM | 10.1021/jm070381s |
| Homo sapiens | LoVo | GI50 | 212.3 | nM | 10.1021/jm070381s |
| Homo sapiens | LoVo | LC50 | 283.5 | nM | 10.1021/jm070381s |
| Homo sapiens | LoVo | LC50 | nan | None | 10.1021/jm070381s |
| Homo sapiens | LoVo | TGI | 263.1 | nM | 10.1021/jm070381s |
| Homo sapiens | LoVo | TGI | 2380.0 | nM | 10.1021/jm070381s |
| Homo sapiens | PANC-1 | GI50 | 2.5 | nM | 10.1021/jm070381s |
| Homo sapiens | PANC-1 | LC50 | 378.0 | nM | 10.1021/jm070381s |
| Homo sapiens | PANC-1 | TGI | 82.5 | nM | 10.1021/jm070381s |
| Homo sapiens | SK-BR-3 | GI50 | 2.2 | nM | 10.1021/jm070381s |
| Homo sapiens | SK-BR-3 | LC50 | 30.8 | nM | 10.1021/jm070381s |
| Homo sapiens | SK-BR-3 | TGI | 8.9 | nM | 10.1021/jm070381s |
| Homo sapiens | SK-MEL-28 | GI50 | 3.0 | nM | 10.1021/jm070381s |
| Homo sapiens | SK-MEL-28 | LC50 | 50.3 | nM | 10.1021/jm070381s |
| Homo sapiens | SK-MEL-28 | TGI | 14.0 | nM | 10.1021/jm070381s |
| None | NON-PROTEIN TARGET | GI50 | 1.9 | nM | 10.1021/jm070381s |
| None | NON-PROTEIN TARGET | LC50 | 1257.1 | nM | 10.1021/jm070381s |
| None | NON-PROTEIN TARGET | TGI | 11.1 | nM | 10.1021/jm070381s |