Compound information
- Natural Products
- ZC1569633
- Molecular Formula
- C23H29N3O3S
- Molecular Weight
- 427.192962788 g/mol
- Structure
-
- IUPAC Name
- [4-(benzenesulfonyl)-1,4-diazepan-1-yl]-[(1R,2R)-2-[4-(dimethylamino)phenyl]cyclopropyl]methanone
- InChI
- InChI=1S/C23H29N3O3S/c1-24(2)19-11-9-18(10-12-19)21-17-22(21)23(27)25-13-6-14-26(16-15-25)30(28,29)20-7-4-3-5-8-20/h3-5,7-12,21-22H,6,13-17H2,1-2H3/t21-,22+/m0/s1
- InChI Key
- BZNYXBVSXHLAES-FCHUYYIVSA-N
- SMILES
- CN(C)c1ccc([C@@H]2C[C@H]2C(=O)N2CCCN(S(=O)(=O)c3ccccc3)CC2)cc1
- Source
- ZINC000730532937
Warheads
- Cyclopropane
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 30 | Ring Count | 4 |
| Heteroatom Count | 7 | Rotatable Bond Count | 5 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 60.93 Å2 | LogP | 3.21 |
| LogS | -3.589 | LogD | 3.174 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.058 | Pgp substrate | 0.898 |
| HIA | 0.966 | F20 % | 0.992 |
| F30 % | 0.955 | Caco-2 | -4.771 |
| MDCK | -4.87 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.99 | PPB | 87.757 |
| VD | 1.228 | Fu | 0.957 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.018 | CYP1A2 substrate | 0.636 |
| CYP2A6 substrate | 0.744 | CYP2B6 substrate | 0.635 |
| CYP2C19 inhibitor | 0.632 | CYP2C19 substrate | 0.775 |
| CYP2C8 substrate | 0.79 | CYP2C9 inhibitor | 0.105 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.367 |
| CYP2D6 substrate | 0.98 | CYP2E1 substrate | 0.931 |
| CYP3A4 inhibitor | 0.933 | CYP3A4 substrate | 0.999 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.153 | CL | 6.997 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.356 | Hepatotoxicity | 0.531 |
| Mutagenicity | 0.01 | Rat Oral Acute Toxicity | 0.322 |
| FDAMDD | 0.759 | Skin Sensitization | 0.002 |
| Carcinogenicity | 0.085 | Eye Corrosion | 0.003 |
| Eye Irritation | 0.329 | Respiratory Toxicity | 0.329 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.315 | IGC50 | 3.405 |
| LC50FM | -4.224 | LC50DM | -0.74 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.239 | NR-AR-LBD | 0.317 |
| NR-AhR | 0.381 | NR-Aromatase | 0.224 |
| NR-ER | 0.384 | NR-ER-LBD | 0.425 |
| NR-PPAR-gamma | 0.123 | SR-ARE | 0.766 |
| SR-ATAD5 | 0.335 | SR-HSE | 0.085 |
| SR-MMP | 0.09 | SR-p53 | 0.154 |
Similar covalent drugs
No similar covalent drugs found for this compound.