Compound information
- Natural Products
- ZC1467268
- Molecular Formula
- C18H20N6O
- Molecular Weight
- 336.16985926 g/mol
- Structure
-
- IUPAC Name
- 4-(1H-benzimidazol-2-yl)-N-(3-pyridyl)-1,4-diazepane-1-carboxamide
- InChI
- InChI=1S/C18H20N6O/c25-18(20-14-5-3-8-19-13-14)24-10-4-9-23(11-12-24)17-21-15-6-1-2-7-16(15)22-17/h1-3,5-8,13H,4,9-12H2,(H,20,25)(H,21,22)
- InChI Key
- VSHKJRKFEMLGOD-UHFFFAOYSA-N
- SMILES
- O=C(Nc1cccnc1)N1CCCN(c2nc3ccccc3[nH]2)CC1
- Source
- ZINC000069701890
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 25 | Ring Count | 4 |
| Heteroatom Count | 7 | Rotatable Bond Count | 2 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 2 |
| Topological Polar Surface Area | 77.15 Å2 | LogP | 2.608 |
| LogS | -3.812 | LogD | 2.612 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.04 | Pgp substrate | 0.972 |
| HIA | 0.966 | F20 % | 0.977 |
| F30 % | 0.779 | Caco-2 | -5.276 |
| MDCK | -5.518 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.066 | PPB | 93.519 |
| VD | 1.052 | Fu | 1.087 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.993 | CYP1A2 substrate | 0.788 |
| CYP2A6 substrate | 0.416 | CYP2B6 substrate | 0.706 |
| CYP2C19 inhibitor | 0.838 | CYP2C19 substrate | 0.677 |
| CYP2C8 substrate | 0.678 | CYP2C9 inhibitor | 0.666 |
| CYP2C9 substrate | 0.162 | CYP2D6 inhibitor | 0.657 |
| CYP2D6 substrate | 0.984 | CYP2E1 substrate | 0.808 |
| CYP3A4 inhibitor | 0.864 | CYP3A4 substrate | 0.998 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.912 | CL | 5.935 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.603 | Hepatotoxicity | 0.546 |
| Mutagenicity | 0.009 | Rat Oral Acute Toxicity | 0.304 |
| FDAMDD | 0.685 | Skin Sensitization | 0.402 |
| Carcinogenicity | 0.537 | Eye Corrosion | 0.003 |
| Eye Irritation | 0.023 | Respiratory Toxicity | 0.973 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.371 | IGC50 | 3.141 |
| LC50FM | -5.211 | LC50DM | -4.719 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.319 | NR-AR-LBD | 0.255 |
| NR-AhR | 0.954 | NR-Aromatase | 0.055 |
| NR-ER | 0.71 | NR-ER-LBD | 0.272 |
| NR-PPAR-gamma | 0.296 | SR-ARE | 0.876 |
| SR-ATAD5 | 0.7 | SR-HSE | 0.142 |
| SR-MMP | 0.137 | SR-p53 | 0.717 |
Similar covalent drugs
No similar covalent drugs found for this compound.