Compound information
- Natural Products
- ZC2611141
- Molecular Formula
- C20H22N4O2S
- Molecular Weight
- 382.146346944 g/mol
- Structure
-
- IUPAC Name
- 4-(1,3-benzothiazol-2-yl)-N-(4-methoxyphenyl)-1,4-diazepane-1-carboxamide
- InChI
- InChI=1S/C20H22N4O2S/c1-26-16-9-7-15(8-10-16)21-19(25)23-11-4-12-24(14-13-23)20-22-17-5-2-3-6-18(17)27-20/h2-3,5-10H,4,11-14H2,1H3,(H,21,25)
- InChI Key
- RTWHUVIQPZWUQS-UHFFFAOYSA-N
- SMILES
- COc1ccc(NC(=O)N2CCCN(c3nc4ccccc4s3)CC2)cc1
- Source
- ZINC000004970528
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 27 | Ring Count | 4 |
| Heteroatom Count | 7 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 5 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 57.7 Å2 | LogP | 4.043 |
| LogS | -5.627 | LogD | 3.593 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.065 | Pgp substrate | 0.44 |
| HIA | 0.966 | F20 % | 0.994 |
| F30 % | 0.905 | Caco-2 | -4.606 |
| MDCK | -4.855 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.13 | PPB | 99.144 |
| VD | 1.143 | Fu | 1.633 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.987 | CYP1A2 substrate | 0.791 |
| CYP2A6 substrate | 0.428 | CYP2B6 substrate | 0.649 |
| CYP2C19 inhibitor | 0.902 | CYP2C19 substrate | 0.801 |
| CYP2C8 substrate | 0.808 | CYP2C9 inhibitor | 0.877 |
| CYP2C9 substrate | 0.994 | CYP2D6 inhibitor | 0.118 |
| CYP2D6 substrate | 0.996 | CYP2E1 substrate | 0.728 |
| CYP3A4 inhibitor | 0.866 | CYP3A4 substrate | 0.999 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.502 | CL | 4.358 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.969 | Hepatotoxicity | 0.565 |
| Mutagenicity | 0.086 | Rat Oral Acute Toxicity | 0.119 |
| FDAMDD | 0.506 | Skin Sensitization | 0.931 |
| Carcinogenicity | 0.977 | Eye Corrosion | 0.003 |
| Eye Irritation | 0.002 | Respiratory Toxicity | 0.953 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.489 | IGC50 | 4.03 |
| LC50FM | -1.987 | LC50DM | -6.072 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.805 | NR-AR-LBD | 0.426 |
| NR-AhR | 0.96 | NR-Aromatase | 0.059 |
| NR-ER | 0.754 | NR-ER-LBD | 0.429 |
| NR-PPAR-gamma | 0.658 | SR-ARE | 0.904 |
| SR-ATAD5 | 0.879 | SR-HSE | 0.205 |
| SR-MMP | 0.884 | SR-p53 | 0.866 |
Similar covalent drugs
No similar covalent drugs found for this compound.