Compound information
- Natural Products
- ZC2981631
- Molecular Formula
- C24H19ClN4O4
- Molecular Weight
- 462.109482768 g/mol
- Structure
-
- IUPAC Name
- (E)-3-[5-(4-chloro-3-nitro-phenyl)-2-furyl]-2-(4-phenylpiperazine-1-carbonyl)prop-2-enenitrile
- InChI
- InChI=1S/C24H19ClN4O4/c25-21-8-6-17(15-22(21)29(31)32)23-9-7-20(33-23)14-18(16-26)24(30)28-12-10-27(11-13-28)19-4-2-1-3-5-19/h1-9,14-15H,10-13H2/b18-14+
- InChI Key
- AKPVVDAXGLKSLI-NBVRZTHBSA-N
- SMILES
- N#C/C(=C\c1ccc(-c2ccc(Cl)c([N+](=O)[O-])c2)o1)C(=O)N1CCN(c2ccccc2)CC1
- Source
- ZINC000059676658
Warheads
- Nitrile
-
ADMET Property
Physicochemical Property
Property | Value | Property | Value |
---|---|---|---|
Heavy Atom Count | 33 | Ring Count | 4 |
Heteroatom Count | 9 | Rotatable Bond Count | 5 |
Hydrogen Bond Acceptor Count | 6 | Hydrogen Bond Donor Count | 0 |
Topological Polar Surface Area | 103.62 Å2 | LogP | 4.859 |
LogS | -6.519 | LogD | 4.071 |
Absorption
Property | Value | Property | Value |
---|---|---|---|
Pgp inhibitor | 0.127 | Pgp substrate | 0.001 |
HIA | 0.964 | F20 % | 0.992 |
F30 % | 0.984 | Caco-2 | -5.074 |
MDCK | -4.873 |
Distribution
Property | Value | Property | Value |
---|---|---|---|
BBB Penetration | 0.104 | PPB | 98.981 |
VD | 0.589 | Fu | 1.943 |
Metabolism
Property | Value | Property | Value |
---|---|---|---|
CYP1A2 inhibitor | 0.162 | CYP1A2 substrate | 0.762 |
CYP2A6 substrate | 0.518 | CYP2B6 substrate | 0.734 |
CYP2C19 inhibitor | 0.671 | CYP2C19 substrate | 0.749 |
CYP2C8 substrate | 0.736 | CYP2C9 inhibitor | 0.894 |
CYP2C9 substrate | 0.401 | CYP2D6 inhibitor | 0.195 |
CYP2D6 substrate | 0.93 | CYP2E1 substrate | 0.521 |
CYP3A4 inhibitor | 0.732 | CYP3A4 substrate | 0.998 |
Excretion
Property | Value | Property | Value |
---|---|---|---|
T1/2 | 0.481 | CL | 6.099 |
Toxicity
Property | Value | Property | Value |
---|---|---|---|
hERG Blockers | 0.152 | Hepatotoxicity | 0.999 |
Mutagenicity | 0.512 | Rat Oral Acute Toxicity | 0.514 |
FDAMDD | 0.734 | Skin Sensitization | 0.519 |
Carcinogenicity | 0.108 | Eye Corrosion | 0.003 |
Eye Irritation | 0.093 | Respiratory Toxicity | 0.237 |
Environmental Toxicity
Property | Value | Property | Value |
---|---|---|---|
Bioconcentration Factors | 1.499 | IGC50 | 4.596 |
LC50FM | 3.982 | LC50DM | -0.167 |
Tox21 Pathway
Property | Value | Property | Value |
---|---|---|---|
NR-AR | 0.321 | NR-AR-LBD | 0.642 |
NR-AhR | 0.577 | NR-Aromatase | 0.188 |
NR-ER | 0.745 | NR-ER-LBD | 0.814 |
NR-PPAR-gamma | 0.902 | SR-ARE | 0.962 |
SR-ATAD5 | 0.93 | SR-HSE | 0.885 |
SR-MMP | 0.932 | SR-p53 | 0.97 |
Similar covalent drugs
No similar covalent drugs found for this compound.