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N-desmethyl 11-acetoxy pretubulysin D

AlkaPlorer ID: AK070714

Synonym: None

IUPAC Name: (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid

Structure

SMILES: CC[C@H](C)[C@H](N=C(O)[C@H]1CCCCN1C)C(O)=N[C@H](C[C@@H](OC(C)=O)C1=NC(C(O)=N[C@@H](CC2=CC=CC=C2)C[C@H](C)C(=O)O)=CS1)C(C)C

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InChI: InChI=1S/C37H55N5O7S/c1-8-23(4)32(41-34(45)30-16-12-13-17-42(30)7)35(46)39-28(22(2)3)20-31(49-25(6)43)36-40-29(21-50-36)33(44)38-27(18-24(5)37(47)48)19-26-14-10-9-11-15-26/h9-11,14-15,21-24,27-28,30-32H,8,12-13,16-20H2,1-7H3,(H,38,44)(H,39,46)(H,41,45)(H,47,48)/t23-,24-,27+,28+,30+,31+,32-/m0/s1

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InChIKey: RXKZEOMBVZELEA-UZNIZVIGSA-N

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Source

Species Genus Family Order Class Phylum Kingdom Domain
Cystobacter sp. SBCb004 Cystobacter Archangiaceae Myxococcales Myxococcia Myxococcota None Bacteria

Properties Information

Molecule Weight: 713.9420000000002

TPSA？: 177.49999999999997

MolLogP？: 7.000700000000006

Number of H-Donors: 4

Number of H-Acceptors: 9

RingCount: 3

Activities Information

Organism Target Name Standard Type Standard Value Standard Units doi
Homo sapiens 1A9 IC50 0.65 nM 10.1021/jm8013579
Homo sapiens MCF7 IC50 0.4 nM 10.1021/jm8013579
None Unchecked IC50 1900.0 nM 10.1021/jm8013579

Metabolism Information