Compound information
- Natural Products
- ZC1644854
- Molecular Formula
- C21H22N4O3S
- Molecular Weight
- 410.141261564 g/mol
- Structure
-
- IUPAC Name
- N-[(1S)-2-(1,3-benzothiazol-2-ylamino)-1-benzyl-2-oxo-ethyl]morpholine-4-carboxamide
- InChI
- InChI=1S/C21H22N4O3S/c26-19(24-20-22-16-8-4-5-9-18(16)29-20)17(14-15-6-2-1-3-7-15)23-21(27)25-10-12-28-13-11-25/h1-9,17H,10-14H2,(H,23,27)(H,22,24,26)/t17-/m0/s1
- InChI Key
- QYFAZAJNFCOXCG-KRWDZBQOSA-N
- SMILES
- O=C(Nc1nc2ccccc2s1)[C@H](Cc1ccccc1)NC(=O)N1CCOCC1
- Source
- ZINC000049547314
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 29 | Ring Count | 4 |
| Heteroatom Count | 8 | Rotatable Bond Count | 5 |
| Hydrogen Bond Acceptor Count | 5 | Hydrogen Bond Donor Count | 2 |
| Topological Polar Surface Area | 83.56 Å2 | LogP | 3.179 |
| LogS | -4.169 | LogD | 3.599 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.014 | Pgp substrate | 0.483 |
| HIA | 0.392 | F20 % | 0.821 |
| F30 % | 0.008 | Caco-2 | -4.861 |
| MDCK | -5.084 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.055 | PPB | 97.555 |
| VD | 1.015 | Fu | 1.592 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.657 | CYP1A2 substrate | 0.699 |
| CYP2A6 substrate | 0.709 | CYP2B6 substrate | 0.737 |
| CYP2C19 inhibitor | 0.552 | CYP2C19 substrate | 0.928 |
| CYP2C8 substrate | 0.793 | CYP2C9 inhibitor | 0.389 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.022 |
| CYP2D6 substrate | 0.934 | CYP2E1 substrate | 0.911 |
| CYP3A4 inhibitor | 0.076 | CYP3A4 substrate | 1.0 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.347 | CL | 4.533 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.007 | Hepatotoxicity | 0.291 |
| Mutagenicity | 0.008 | Rat Oral Acute Toxicity | 0.18 |
| FDAMDD | 0.134 | Skin Sensitization | 0.014 |
| Carcinogenicity | 0.749 | Eye Corrosion | 0.007 |
| Eye Irritation | 0.002 | Respiratory Toxicity | 0.105 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.689 | IGC50 | 3.12 |
| LC50FM | -0.302 | LC50DM | 0.375 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.669 | NR-AR-LBD | 0.329 |
| NR-AhR | 0.988 | NR-Aromatase | 0.063 |
| NR-ER | 0.646 | NR-ER-LBD | 0.367 |
| NR-PPAR-gamma | 0.641 | SR-ARE | 0.842 |
| SR-ATAD5 | 0.87 | SR-HSE | 0.301 |
| SR-MMP | 0.94 | SR-p53 | 0.795 |
Similar covalent drugs
No similar covalent drugs found for this compound.