Molecule

TMC-2A

AlkaPlorer ID: AK042794

Synonym: None

IUPAC Name: (2S)-2-[[(3S)-2-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]-6,8-dihydroxy-7-methoxy-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-5-hydroxy-4-(hydroxymethyl)pentanoic acid

Structure

SMILES: COC1=C(O)C=C2C[C@@H](C(O)=N[C@@H](CC(CO)CO)C(=O)O)N(C(=O)[C@@H](N)CC3=CNC4=CC=CC=C34)CC2=C1O

InChI: InChI=1S/C28H34N4O9/c1-41-25-23(35)9-15-8-22(26(37)31-21(28(39)40)6-14(12-33)13-34)32(11-18(15)24(25)36)27(38)19(29)7-16-10-30-20-5-3-2-4-17(16)20/h2-5,9-10,14,19,21-22,30,33-36H,6-8,11-13,29H2,1H3,(H,31,37)(H,39,40)/t19-,21-,22-/m0/s1

InChIKey: ODKDMMTXTVCCLJ-BVSLBCMMSA-N

Reference

TMC-2A, -2B and -2C, Novel Dipeptidyl Peptidase IV Inhibitors Produced by Aspergillus oryzae A374. I.Taxonomy of Producing Strains, Fermentation, and Biochemical Properties.

PubChem CID: 6918376

LOTUS: LTS0166367

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NPAtlas: NPA002280

Source

Species	Genus	Family	Order	Class	Phylum	Kingdom	Domain
Aspergillus oryzae	Aspergillus	Aspergillaceae	Eurotiales	Eurotiomycetes	Ascomycota	Fungi	Eukaryota

Properties Information

Molecule Weight: 570.5990000000002

TPSA？: 222.16

MolLogP？: 0.811600000000001

Number of H-Donors: 8

Number of H-Acceptors: 9

RingCount: 4

Activities Information

Organism	Target Name	Standard Type	Standard Value	Standard Units	doi
Homo sapiens	Dipeptidyl peptidase IV	Inhibition	7.7	%	10.1016/s0960-894x(98)00259-5