Compound information
- Natural Products
- ZC2555656
- Molecular Formula
- C18H18Cl2N2O2
- Molecular Weight
- 364.074533176 g/mol
- Structure
-
- IUPAC Name
- (2S)-2-chloro-N-[4-[4-[[(2S)-2-chloropropanoyl]amino]phenyl]phenyl]propanamide
- InChI
- InChI=1S/C18H18Cl2N2O2/c1-11(19)17(23)21-15-7-3-13(4-8-15)14-5-9-16(10-6-14)22-18(24)12(2)20/h3-12H,1-2H3,(H,21,23)(H,22,24)/t11-,12-/m0/s1
- InChI Key
- GXTYWQKYKJNVKA-RYUDHWBXSA-N
- SMILES
- C[C@H](Cl)C(=O)Nc1ccc(-c2ccc(NC(=O)[C@H](C)Cl)cc2)cc1
- Source
- ZINC000101260638
Warheads
- Halohydrocarbon
-
- Halohydrocarbon
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 24 | Ring Count | 2 |
| Heteroatom Count | 6 | Rotatable Bond Count | 5 |
| Hydrogen Bond Acceptor Count | 2 | Hydrogen Bond Donor Count | 2 |
| Topological Polar Surface Area | 58.2 Å2 | LogP | 4.234 |
| LogS | -6.395 | LogD | 3.43 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.333 | Pgp substrate | 0.056 |
| HIA | 0.962 | F20 % | 0.984 |
| F30 % | 0.954 | Caco-2 | -5.13 |
| MDCK | -5.332 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.023 | PPB | 81.351 |
| VD | 2.112 | Fu | 1.686 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.793 | CYP1A2 substrate | 0.652 |
| CYP2A6 substrate | 0.723 | CYP2B6 substrate | 0.703 |
| CYP2C19 inhibitor | 0.515 | CYP2C19 substrate | 0.968 |
| CYP2C8 substrate | 0.893 | CYP2C9 inhibitor | 0.143 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.005 |
| CYP2D6 substrate | 0.914 | CYP2E1 substrate | 0.32 |
| CYP3A4 inhibitor | 0.109 | CYP3A4 substrate | 0.994 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.189 | CL | 7.55 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.415 | Hepatotoxicity | 0.996 |
| Mutagenicity | 0.934 | Rat Oral Acute Toxicity | 0.719 |
| FDAMDD | 0.364 | Skin Sensitization | 0.069 |
| Carcinogenicity | 0.87 | Eye Corrosion | 0.01 |
| Eye Irritation | 0.011 | Respiratory Toxicity | 0.641 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.912 | IGC50 | 5.129 |
| LC50FM | 5.721 | LC50DM | 7.142 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.78 | NR-AR-LBD | 0.321 |
| NR-AhR | 0.932 | NR-Aromatase | 0.775 |
| NR-ER | 0.802 | NR-ER-LBD | 0.72 |
| NR-PPAR-gamma | 0.932 | SR-ARE | 0.763 |
| SR-ATAD5 | 0.807 | SR-HSE | 0.666 |
| SR-MMP | 0.943 | SR-p53 | 0.908 |
Similar covalent drugs
No similar covalent drugs found for this compound.