Compound information
- Natural Products
- ZC1470820
- Molecular Formula
- C16H18ClN5O
- Molecular Weight
- 331.119987876 g/mol
- Structure
-
- IUPAC Name
- N-(4-chlorophenyl)-4-pyrimidin-2-yl-1,4-diazepane-1-carboxamide
- InChI
- InChI=1S/C16H18ClN5O/c17-13-3-5-14(6-4-13)20-16(23)22-10-2-9-21(11-12-22)15-18-7-1-8-19-15/h1,3-8H,2,9-12H2,(H,20,23)
- InChI Key
- HTLPDPLOVXQXJM-UHFFFAOYSA-N
- SMILES
- O=C(Nc1ccc(Cl)cc1)N1CCCN(c2ncccn2)CC1
- Source
- ZINC000013720354
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 23 | Ring Count | 3 |
| Heteroatom Count | 7 | Rotatable Bond Count | 2 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 61.36 Å2 | LogP | 2.819 |
| LogS | -3.652 | LogD | 2.779 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.1 | Pgp substrate | 0.116 |
| HIA | 0.966 | F20 % | 0.995 |
| F30 % | 0.977 | Caco-2 | -4.679 |
| MDCK | -5.024 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.175 | PPB | 95.927 |
| VD | 0.662 | Fu | 1.244 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.931 | CYP1A2 substrate | 0.735 |
| CYP2A6 substrate | 0.583 | CYP2B6 substrate | 0.663 |
| CYP2C19 inhibitor | 0.778 | CYP2C19 substrate | 0.78 |
| CYP2C8 substrate | 0.808 | CYP2C9 inhibitor | 0.618 |
| CYP2C9 substrate | 0.998 | CYP2D6 inhibitor | 0.382 |
| CYP2D6 substrate | 0.998 | CYP2E1 substrate | 0.818 |
| CYP3A4 inhibitor | 0.038 | CYP3A4 substrate | 0.999 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.617 | CL | 3.619 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.456 | Hepatotoxicity | 0.91 |
| Mutagenicity | 0.006 | Rat Oral Acute Toxicity | 0.347 |
| FDAMDD | 0.358 | Skin Sensitization | 0.939 |
| Carcinogenicity | 0.533 | Eye Corrosion | 0.003 |
| Eye Irritation | 0.027 | Respiratory Toxicity | 0.894 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.685 | IGC50 | 2.778 |
| LC50FM | -0.344 | LC50DM | -1.674 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.288 | NR-AR-LBD | 0.194 |
| NR-AhR | 0.811 | NR-Aromatase | 0.096 |
| NR-ER | 0.51 | NR-ER-LBD | 0.295 |
| NR-PPAR-gamma | 0.237 | SR-ARE | 0.87 |
| SR-ATAD5 | 0.558 | SR-HSE | 0.138 |
| SR-MMP | 0.159 | SR-p53 | 0.56 |
Similar covalent drugs
No similar covalent drugs found for this compound.