Natural Product: ENC001905

NPs Basic Information

Download MOL File
Name
Cyclo(glycyltryptophyl)
Molecular Formula C13H13N3O2
IUPAC Name*
(3S)-3-(1H-indol-3-ylmethyl)piperazine-2,5-dione
SMILES
C1C(=O)N[C@H](C(=O)N1)CC2=CNC3=CC=CC=C32
InChI
InChI=1S/C13H13N3O2/c17-12-7-15-13(18)11(16-12)5-8-6-14-10-4-2-1-3-9(8)10/h1-4,6,11,14H,5,7H2,(H,15,18)(H,16,17)/t11-/m0/s1
InChIKey
IFQZEERDQXQTLJ-NSHDSACASA-N
Synonyms
Cyclo(-Gly-Trp); Cyclo(glycyltryptophyl); 7451-73-2; (S)-3-((1H-Indol-3-yl)methyl)piperazine-2,5-dione; CHEBI:69031; (3S)-3-(1H-indol-3-ylmethyl)piperazine-2,5-dione; CYCLO(TRP-GLY); Cyclo(glycyl-L-tryptophan); Cyclo(-Trp-Gly); Cyclo(Gly-Trp-); CHEMBL226544; SCHEMBL3120523; ZINC1865980; MFCD00083708; CS-0208968; Q27137374
CAS NA
PubChem CID 6997508
ChEMBL ID CHEMBL226544
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Organic acids and derivat
      • Class: Carboxylic acids and deri
        • Subclass: Amino acids, peptides, an
          • Direct Parent: Alpha amino acids and der

ClassyFire Version 1.0
PMID:27867422

NPs Species Source

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NPs Content

*Note: The vaules in Content Percentage are calculated by dividing the content value by the maximum content value in NP Content.
**Note: The units with different NP content, due to their incomparable values, are separated into different tables.

NPs Biological Activity

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NPs Physi-Chem Properties

Molecular Weight: 243.26 ALogp: 0.8
HBD: 3 HBA: 2
Rotatable Bonds: 2 Lipinski's rule of five: Accepted
Polar Surface Area: 74.0 Aromatic Rings: 3
Heavy Atoms: 18 QED Weighted: 0.727

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.877 MDCK Permeability: 0.00000798
Pgp-inhibitor: 0.001 Pgp-substrate: 0.014
Human Intestinal Absorption (HIA): 0.24 20% Bioavailability (F20%): 0.073
30% Bioavailability (F30%): 0.955

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.992 Plasma Protein Binding (PPB): 35.44%
Volume Distribution (VD): 0.789 Fu: 56.93%

ADMET: Metabolism

CYP1A2-inhibitor: 0.125 CYP1A2-substrate: 0.122
CYP2C19-inhibitor: 0.223 CYP2C19-substrate: 0.063
CYP2C9-inhibitor: 0.103 CYP2C9-substrate: 0.503
CYP2D6-inhibitor: 0.017 CYP2D6-substrate: 0.412
CYP3A4-inhibitor: 0.165 CYP3A4-substrate: 0.089

ADMET: Excretion

Clearance (CL): 5.712 Half-life (T1/2): 0.835

ADMET: Toxicity

hERG Blockers: 0.039 Human Hepatotoxicity (H-HT): 0.077
Drug-inuced Liver Injury (DILI): 0.047 AMES Toxicity: 0.056
Rat Oral Acute Toxicity: 0.461 Maximum Recommended Daily Dose: 0.702
Skin Sensitization: 0.452 Carcinogencity: 0.066
Eye Corrosion: 0.003 Eye Irritation: 0.013
Respiratory Toxicity: 0.152
*Note: the ADMET properties was calculated by ADMETlab 2.0. Reference: PMID: 33893803.

Similar Compounds*

Compounds similar to EMNPD with top10 similarity:

*Note: the compound similarity was calculated by RDKIT.