IB-01212
AlkaPlorer ID: AK059482
Synonym: None
IUPAC Name: (2S)-N-[(3S,6S,9S,13S,16S,19S)-3,13-dibenzyl-19-[[(2S)-2-(dimethylamino)-4-methylpentanoyl]amino]-4,7,14,17-tetramethyl-6,16-bis(2-methylpropyl)-2,5,8,12,15,18-hexaoxo-1,11-dioxa-4,7,14,17-tetrazacycloicos-9-yl]-2-(dimethylamino)-4-methylpentanamide
Structure
SMILES: CC(C)C[C@@H](C(O)=N[C@H]1COC(=O)[C@H](CC2=CC=CC=C2)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](N=C(O)[C@H](CC(C)C)N(C)C)COC(=O)[C@H](CC2=CC=CC=C2)N(C)C(=O)[C@H](CC(C)C)N(C)C1=O)N(C)C
InChI: InChI=1S/C56H88N8O10/c1-35(2)27-43(59(9)10)49(65)57-41-33-73-55(71)47(31-39-23-19-17-20-24-39)63(15)54(70)46(30-38(7)8)62(14)52(68)42(58-50(66)44(60(11)12)28-36(3)4)34-74-56(72)48(32-40-25-21-18-22-26-40)64(16)53(69)45(29-37(5)6)61(13)51(41)67/h17-26,35-38,41-48H,27-34H2,1-16H3,(H,57,65)(H,58,66)/t41-,42-,43-,44-,45-,46-,47-,48-/m0/s1
InChIKey: XTOBKTSIRIHFRH-VTWSTLNFSA-N
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Clonostachys sp. | Clonostachys | Bionectriaceae | Hypocreales | Sordariomycetes | Ascomycota | Fungi | Eukaryota |
Properties Information
Molecule Weight: 1033.3659999999995
TPSA？: 205.50000000000003
MolLogP？: 5.574800000000014
Number of H-Donors: 2
Number of H-Acceptors: 12
RingCount: 3
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Homo sapiens | A549 | GI50 | 2900.0 | nM | 10.1021/jm800047b |
| Homo sapiens | HT-29 | GI50 | 640.0 | nM | 10.1021/jm800047b |
| Homo sapiens | MDA-MB-231 | GI50 | 1230.0 | nM | 10.1021/jm800047b |