Compound information
- Natural Products
- ZC719310
- Molecular Formula
- C21H29N7O2S
- Molecular Weight
- 443.210344168 g/mol
- Structure
-
- IUPAC Name
- 4-[2-[4-(3-methyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]acetyl]-N-phenyl-piperazine-1-carboxamide
- InChI
- InChI=1S/C21H29N7O2S/c1-17-22-21(31-24-17)28-9-5-8-25(10-11-28)16-19(29)26-12-14-27(15-13-26)20(30)23-18-6-3-2-4-7-18/h2-4,6-7H,5,8-16H2,1H3,(H,23,30)
- InChI Key
- NFXCIAOCCNHPBL-UHFFFAOYSA-N
- SMILES
- Cc1nsc(N2CCCN(CC(=O)N3CCN(C(=O)Nc4ccccc4)CC3)CC2)n1
- Source
- ZINC000078950461
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
Property | Value | Property | Value |
---|---|---|---|
Heavy Atom Count | 31 | Ring Count | 4 |
Heteroatom Count | 10 | Rotatable Bond Count | 4 |
Hydrogen Bond Acceptor Count | 7 | Hydrogen Bond Donor Count | 1 |
Topological Polar Surface Area | 84.91 Å2 | LogP | 2.029 |
LogS | -3.131 | LogD | 2.201 |
Absorption
Property | Value | Property | Value |
---|---|---|---|
Pgp inhibitor | 0.063 | Pgp substrate | 0.999 |
HIA | 0.961 | F20 % | 0.277 |
F30 % | 0.154 | Caco-2 | -4.995 |
MDCK | -5.162 |
Distribution
Property | Value | Property | Value |
---|---|---|---|
BBB Penetration | 0.881 | PPB | 82.407 |
VD | 0.748 | Fu | 0.923 |
Metabolism
Property | Value | Property | Value |
---|---|---|---|
CYP1A2 inhibitor | 0.049 | CYP1A2 substrate | 0.62 |
CYP2A6 substrate | 0.66 | CYP2B6 substrate | 0.702 |
CYP2C19 inhibitor | 0.888 | CYP2C19 substrate | 0.639 |
CYP2C8 substrate | 0.733 | CYP2C9 inhibitor | 0.351 |
CYP2C9 substrate | 0.277 | CYP2D6 inhibitor | 0.054 |
CYP2D6 substrate | 0.985 | CYP2E1 substrate | 0.256 |
CYP3A4 inhibitor | 0.023 | CYP3A4 substrate | 0.998 |
Excretion
Property | Value | Property | Value |
---|---|---|---|
T1/2 | 0.726 | CL | 4.631 |
Toxicity
Property | Value | Property | Value |
---|---|---|---|
hERG Blockers | 0.118 | Hepatotoxicity | 0.564 |
Mutagenicity | 0.582 | Rat Oral Acute Toxicity | 0.893 |
FDAMDD | 0.655 | Skin Sensitization | 0.085 |
Carcinogenicity | 0.442 | Eye Corrosion | 0.004 |
Eye Irritation | 0.001 | Respiratory Toxicity | 0.377 |
Environmental Toxicity
Property | Value | Property | Value |
---|---|---|---|
Bioconcentration Factors | 0.009 | IGC50 | 2.214 |
LC50FM | -11.598 | LC50DM | -11.486 |
Tox21 Pathway
Property | Value | Property | Value |
---|---|---|---|
NR-AR | 0.453 | NR-AR-LBD | 0.214 |
NR-AhR | 0.548 | NR-Aromatase | 0.01 |
NR-ER | 0.309 | NR-ER-LBD | 0.288 |
NR-PPAR-gamma | 0.134 | SR-ARE | 0.761 |
SR-ATAD5 | 0.424 | SR-HSE | 0.084 |
SR-MMP | 0.008 | SR-p53 | 0.089 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.