NPs Basic Information

Name
brevianamide N
Molecular Formula C18H13N3O3
IUPAC Name*
(4S)-4-benzyl-4H-pyrazino[2,1-b]quinazoline-1,3,6-trione
SMILES
C1=CC=C(C=C1)C[C@H]2C(=O)NC(=O)C3=NC4=CC=CC=C4C(=O)N23
InChI
InChI=1S/C18H13N3O3/c22-16-14(10-11-6-2-1-3-7-11)21-15(17(23)20-16)19-13-9-5-4-8-12(13)18(21)24/h1-9,14H,10H2,(H,20,22,23)/t14-/m0/s1
InChIKey
IVNCZNABHAOMIB-AWEZNQCLSA-N
Synonyms
brevianamide N; (4S)-4-benzyl-4H-pyrazino[2,1-b]quinazoline-1,3,6-trione
CAS NA
PubChem CID 71596601
ChEMBL ID NA
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Organoheterocyclic compou
      • Class: Diazanaphthalenes
        • Subclass: Benzodiazines
          • Direct Parent: Quinazolines

ClassyFire Version 1.0
PMID:27867422

NPs Species Source

Endophyte ID Endophyte Name Family Genus Taxonomy ID GenBank ID Closest GenBank ID Reference
Endophyte ID Endophyte Name Family Genus Taxonomy ID GenBank ID Closest GenBank ID Reference

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

Bioactivity Name Target ID Target Name Target Type Target Organism Target Organism ID Potency of Bioactivity Activity Type Value Unit Endophyte ID Endophyte Name
Bioactivity Name Target ID Target Name Target Type Target Organism Target Organism ID Potency of Bioactivity Activity Type Value Unit Endophyte ID Endophyte Name

NPs Physi-Chem Properties

Molecular Weight: 319.3 ALogp: 2.2
HBD: 1 HBA: 4
Rotatable Bonds: 2 Lipinski's rule of five: Accepted
Polar Surface Area: 78.8 Aromatic Rings: 4
Heavy Atoms: 24 QED Weighted: 0.732

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.801 MDCK Permeability: 0.00003240
Pgp-inhibitor: 0.006 Pgp-substrate: 0.004
Human Intestinal Absorption (HIA): 0.007 20% Bioavailability (F20%): 0.009
30% Bioavailability (F30%): 0.001

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.052 Plasma Protein Binding (PPB): 97.04%
Volume Distribution (VD): 0.362 Fu: 1.59%

ADMET: Metabolism

CYP1A2-inhibitor: 0.786 CYP1A2-substrate: 0.127
CYP2C19-inhibitor: 0.537 CYP2C19-substrate: 0.062
CYP2C9-inhibitor: 0.717 CYP2C9-substrate: 0.323
CYP2D6-inhibitor: 0.346 CYP2D6-substrate: 0.192
CYP3A4-inhibitor: 0.26 CYP3A4-substrate: 0.483

ADMET: Excretion

Clearance (CL): 8.815 Half-life (T1/2): 0.845

ADMET: Toxicity

hERG Blockers: 0.025 Human Hepatotoxicity (H-HT): 0.386
Drug-inuced Liver Injury (DILI): 0.972 AMES Toxicity: 0.149
Rat Oral Acute Toxicity: 0.043 Maximum Recommended Daily Dose: 0.213
Skin Sensitization: 0.067 Carcinogencity: 0.923
Eye Corrosion: 0.003 Eye Irritation: 0.097
Respiratory Toxicity: 0.189
*Note: the ADMET properties was calculated by ADMETlab 2.0. Reference: PMID: 33893803.

Similar Compounds*

Compounds similar to EMNPD with top10 similarity:

Similar NPs Similar Drugs
NPs ID NPs 2D Structure Similarity Score TTD ID Drug 2D Structure Similarity Score
ENC004646 0.759 D0B1FE 0.398
ENC004606 0.759 D08FTG 0.388
ENC004605 0.759 D0E4DW 0.363
ENC004647 0.759 D0QV5T 0.358
ENC003272 0.704 D0E3OF 0.354
ENC004267 0.640 D0G1VX 0.349
ENC004645 0.613 D07VHR 0.337
ENC004348 0.606 D0J5YC 0.337
ENC004608 0.574 D0G9YH 0.330
ENC004607 0.574 D06FZX 0.330
*Note: the compound similarity was calculated by RDKIT.