Compound information
- Natural Products
- ZC1855626
- Molecular Formula
- C21H28N6O
- Molecular Weight
- 380.232459516 g/mol
- Structure
-
- IUPAC Name
- 4-(2-methyl-6-pyrrolidin-1-yl-pyrimidin-4-yl)-N-(m-tolyl)piperazine-1-carboxamide
- InChI
- InChI=1S/C21H28N6O/c1-16-6-5-7-18(14-16)24-21(28)27-12-10-26(11-13-27)20-15-19(22-17(2)23-20)25-8-3-4-9-25/h5-7,14-15H,3-4,8-13H2,1-2H3,(H,24,28)
- InChI Key
- GSVPQIVVWFJANH-UHFFFAOYSA-N
- SMILES
- Cc1cccc(NC(=O)N2CCN(c3cc(N4CCCC4)nc(C)n3)CC2)c1
- Source
- ZINC000021795070
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
Property | Value | Property | Value |
---|---|---|---|
Heavy Atom Count | 28 | Ring Count | 4 |
Heteroatom Count | 7 | Rotatable Bond Count | 3 |
Hydrogen Bond Acceptor Count | 5 | Hydrogen Bond Donor Count | 1 |
Topological Polar Surface Area | 64.6 Å2 | LogP | 4.248 |
LogS | -5.233 | LogD | 3.509 |
Absorption
Property | Value | Property | Value |
---|---|---|---|
Pgp inhibitor | 0.538 | Pgp substrate | 0.976 |
HIA | 0.967 | F20 % | 0.797 |
F30 % | 0.966 | Caco-2 | -4.842 |
MDCK | -5.558 |
Distribution
Property | Value | Property | Value |
---|---|---|---|
BBB Penetration | 0.267 | PPB | 96.518 |
VD | 0.833 | Fu | 1.494 |
Metabolism
Property | Value | Property | Value |
---|---|---|---|
CYP1A2 inhibitor | 0.067 | CYP1A2 substrate | 0.678 |
CYP2A6 substrate | 0.452 | CYP2B6 substrate | 0.577 |
CYP2C19 inhibitor | 0.958 | CYP2C19 substrate | 0.936 |
CYP2C8 substrate | 0.776 | CYP2C9 inhibitor | 0.343 |
CYP2C9 substrate | 0.054 | CYP2D6 inhibitor | 0.178 |
CYP2D6 substrate | 0.952 | CYP2E1 substrate | 0.287 |
CYP3A4 inhibitor | 0.583 | CYP3A4 substrate | 0.997 |
Excretion
Property | Value | Property | Value |
---|---|---|---|
T1/2 | 0.474 | CL | 3.851 |
Toxicity
Property | Value | Property | Value |
---|---|---|---|
hERG Blockers | 0.861 | Hepatotoxicity | 0.942 |
Mutagenicity | 0.018 | Rat Oral Acute Toxicity | 0.456 |
FDAMDD | 0.889 | Skin Sensitization | 0.02 |
Carcinogenicity | 0.876 | Eye Corrosion | 0.004 |
Eye Irritation | 0.004 | Respiratory Toxicity | 0.983 |
Environmental Toxicity
Property | Value | Property | Value |
---|---|---|---|
Bioconcentration Factors | 0.364 | IGC50 | 3.158 |
LC50FM | -3.482 | LC50DM | -6.185 |
Tox21 Pathway
Property | Value | Property | Value |
---|---|---|---|
NR-AR | 0.645 | NR-AR-LBD | 0.206 |
NR-AhR | 0.737 | NR-Aromatase | 0.025 |
NR-ER | 0.558 | NR-ER-LBD | 0.269 |
NR-PPAR-gamma | 0.288 | SR-ARE | 0.887 |
SR-ATAD5 | 0.751 | SR-HSE | 0.08 |
SR-MMP | 0.045 | SR-p53 | 0.532 |
Similar covalent drugs
No similar covalent drugs found for this compound.