NPs Basic Information

Name
Fumiquinazoline A
Molecular Formula C24H23N5O4
IUPAC Name*
(1S,4R)-4-[[(2S,3aS,4S)-4-hydroxy-2-methyl-1-oxo-3,3a-dihydro-2H-imidazo[1,2-a]indol-4-yl]methyl]-1-methyl-2,4-dihydro-1H-pyrazino[2,1-b]quinazoline-3,6-dione
SMILES
C[C@H]1C2=NC3=CC=CC=C3C(=O)N2[C@@H](C(=O)N1)C[C@]4([C@H]5N[C@H](C(=O)N5C6=CC=CC=C64)C)O
InChI
InChI=1S/C24H23N5O4/c1-12-19-27-16-9-5-3-7-14(16)22(32)28(19)18(20(30)25-12)11-24(33)15-8-4-6-10-17(15)29-21(31)13(2)26-23(24)29/h3-10,12-13,18,23,26,33H,11H2,1-2H3,(H,25,30)/t12-,13-,18+,23-,24-/m0/s1
InChIKey
DQQCCKFZJNINST-VCPZKGNQSA-N
Synonyms
FUMIQUINAZOLINE A; CHEBI:64546; 140715-85-1; (1S,4R)-4-[[(2S,3aS,4S)-4-hydroxy-2-methyl-1-oxo-3,3a-dihydro-2H-imidazo[1,2-a]indol-4-yl]methyl]-1-methyl-2,4-dihydro-1H-pyrazino[2,1-b]quinazoline-3,6-dione; (1S,4R)-4-{[(2S,9S,9aS)-9-hydroxy-2-methyl-3-oxo-2,3,9,9a-tetrahydro-1H-imidazo[1,2-a]indol-9-yl]methyl}-1-methyl-2H-pyrazino[2,1-b]quinazoline-3,6(1H,4H)-dione; CHEMBL2229120; SCHEMBL12931221; DTXSID801017927; ZINC15219741; NCGC00380614-01; C22147; Q27133341; FQA; NCGC00380614-01_C24H23N5O4_2H-Pyrazino[2,1-b]quinazoline-3,6(1H,4H)-dione, 1-methyl-4-[[(2S,9S,9aS)-2,3,9,9a-tetrahydro-9-hydroxy-2-methyl-3-oxo-1H-imidazo[1,2-a]indol-9-yl]methyl]-, (1S,4R)-
CAS 140715-85-1
PubChem CID 11247802
ChEMBL ID CHEMBL2229120
*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

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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: 445.5 ALogp: 0.6
HBD: 3 HBA: 6
Rotatable Bonds: 2 Lipinski's rule of five: Accepted
Polar Surface Area: 114.0 Aromatic Rings: 6
Heavy Atoms: 33 QED Weighted: 0.551

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -5.602 MDCK Permeability: 0.00001470
Pgp-inhibitor: 0.185 Pgp-substrate: 0.567
Human Intestinal Absorption (HIA): 0.013 20% Bioavailability (F20%): 0.017
30% Bioavailability (F30%): 0.004

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.279 Plasma Protein Binding (PPB): 63.26%
Volume Distribution (VD): 1.892 Fu: 28.75%

ADMET: Metabolism

CYP1A2-inhibitor: 0.03 CYP1A2-substrate: 0.106
CYP2C19-inhibitor: 0.038 CYP2C19-substrate: 0.345
CYP2C9-inhibitor: 0.059 CYP2C9-substrate: 0.117
CYP2D6-inhibitor: 0.007 CYP2D6-substrate: 0.168
CYP3A4-inhibitor: 0.192 CYP3A4-substrate: 0.916

ADMET: Excretion

Clearance (CL): 2.086 Half-life (T1/2): 0.138

ADMET: Toxicity

hERG Blockers: 0.008 Human Hepatotoxicity (H-HT): 0.992
Drug-inuced Liver Injury (DILI): 0.983 AMES Toxicity: 0.038
Rat Oral Acute Toxicity: 0.076 Maximum Recommended Daily Dose: 0.955
Skin Sensitization: 0.52 Carcinogencity: 0.57
Eye Corrosion: 0.003 Eye Irritation: 0.008
Respiratory Toxicity: 0.937
*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.