Natural Product: ENC001987

NPs Basic Information

Download MOL File
Name
Terezine D
Molecular Formula C19H23N3O2
IUPAC Name*
(3S,6S)-3-methyl-6-[[7-(3-methylbut-2-enyl)-1H-indol-3-yl]methyl]piperazine-2,5-dione
SMILES
C[C@H]1C(=O)N[C@H](C(=O)N1)CC2=CNC3=C(C=CC=C23)CC=C(C)C
InChI
InChI=1S/C19H23N3O2/c1-11(2)7-8-13-5-4-6-15-14(10-20-17(13)15)9-16-19(24)21-12(3)18(23)22-16/h4-7,10,12,16,20H,8-9H2,1-3H3,(H,21,24)(H,22,23)/t12-,16-/m0/s1
InChIKey
IHJVJWQYVQWURS-LRDDRELGSA-N
Synonyms
Terezine D; Terezin D; CHEMBL513584; MEGxm0_000106; (3S,6S)-3-methyl-6-[[7-(3-methylbut-2-enyl)-1H-indol-3-yl]methyl]piperazine-2,5-dione
CAS NA
PubChem CID 10245773
ChEMBL ID CHEMBL513584
*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: 325.4 ALogp: 3.1
HBD: 3 HBA: 2
Rotatable Bonds: 4 Lipinski's rule of five: Accepted
Polar Surface Area: 74.0 Aromatic Rings: 3
Heavy Atoms: 24 QED Weighted: 0.756

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.928 MDCK Permeability: 0.00000441
Pgp-inhibitor: 0.003 Pgp-substrate: 0.557
Human Intestinal Absorption (HIA): 0.008 20% Bioavailability (F20%): 0.928
30% Bioavailability (F30%): 0.981

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.736 Plasma Protein Binding (PPB): 83.57%
Volume Distribution (VD): 0.931 Fu: 11.37%

ADMET: Metabolism

CYP1A2-inhibitor: 0.364 CYP1A2-substrate: 0.212
CYP2C19-inhibitor: 0.855 CYP2C19-substrate: 0.075
CYP2C9-inhibitor: 0.406 CYP2C9-substrate: 0.704
CYP2D6-inhibitor: 0.319 CYP2D6-substrate: 0.675
CYP3A4-inhibitor: 0.727 CYP3A4-substrate: 0.226

ADMET: Excretion

Clearance (CL): 7.16 Half-life (T1/2): 0.758

ADMET: Toxicity

hERG Blockers: 0.063 Human Hepatotoxicity (H-HT): 0.892
Drug-inuced Liver Injury (DILI): 0.711 AMES Toxicity: 0.076
Rat Oral Acute Toxicity: 0.789 Maximum Recommended Daily Dose: 0.813
Skin Sensitization: 0.107 Carcinogencity: 0.072
Eye Corrosion: 0.003 Eye Irritation: 0.01
Respiratory Toxicity: 0.234
*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.