Compound information
- Natural Products
- ZC2993778
- Molecular Formula
- C29H29N7O2
- Molecular Weight
- 507.238273168 g/mol
- Structure
-
- IUPAC Name
- 3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[2-methyl-4-[[4-(3-pyridyl)pyrimidin-2-yl]amino]phenyl]benzamide
- InChI
- InChI=1S/C29H29N7O2/c1-20-17-24(33-29-31-15-13-26(35-29)22-8-5-14-30-19-22)11-12-25(20)34-28(38)21-7-4-9-23(18-21)32-27(37)10-6-16-36(2)3/h4-15,17-19H,16H2,1-3H3,(H,32,37)(H,34,38)(H,31,33,35)/b10-6+
- InChI Key
- GQDFAEDDGNDJJF-UXBLZVDNSA-N
- SMILES
- Cc1cc(Nc2nccc(-c3cccnc3)n2)ccc1NC(=O)c1cccc(NC(=O)/C=C/CN(C)C)c1
- Source
- ZINC001875380161
Warheads
- Acrylamide
-
ADMET Property
Physicochemical Property
Property | Value | Property | Value |
---|---|---|---|
Heavy Atom Count | 38 | Ring Count | 4 |
Heteroatom Count | 9 | Rotatable Bond Count | 9 |
Hydrogen Bond Acceptor Count | 7 | Hydrogen Bond Donor Count | 3 |
Topological Polar Surface Area | 112.14 Å2 | LogP | 3.41 |
LogS | -4.407 | LogD | 3.431 |
Absorption
Property | Value | Property | Value |
---|---|---|---|
Pgp inhibitor | 0.089 | Pgp substrate | 0.189 |
HIA | 0.965 | F20 % | 0.929 |
F30 % | 0.29 | Caco-2 | -4.906 |
MDCK | -5.614 |
Distribution
Property | Value | Property | Value |
---|---|---|---|
BBB Penetration | 0.009 | PPB | 84.194 |
VD | 1.375 | Fu | 1.918 |
Metabolism
Property | Value | Property | Value |
---|---|---|---|
CYP1A2 inhibitor | 0.996 | CYP1A2 substrate | 0.742 |
CYP2A6 substrate | 0.18 | CYP2B6 substrate | 0.669 |
CYP2C19 inhibitor | 0.185 | CYP2C19 substrate | 0.907 |
CYP2C8 substrate | 0.931 | CYP2C9 inhibitor | 0.031 |
CYP2C9 substrate | 0.628 | CYP2D6 inhibitor | 0.685 |
CYP2D6 substrate | 0.951 | CYP2E1 substrate | 0.221 |
CYP3A4 inhibitor | 0.834 | CYP3A4 substrate | 0.983 |
Excretion
Property | Value | Property | Value |
---|---|---|---|
T1/2 | 0.391 | CL | 5.376 |
Toxicity
Property | Value | Property | Value |
---|---|---|---|
hERG Blockers | 0.104 | Hepatotoxicity | 0.826 |
Mutagenicity | 0.023 | Rat Oral Acute Toxicity | 0.042 |
FDAMDD | 0.923 | Skin Sensitization | 0.965 |
Carcinogenicity | 0.014 | Eye Corrosion | 0.003 |
Eye Irritation | 0.0 | Respiratory Toxicity | 0.994 |
Environmental Toxicity
Property | Value | Property | Value |
---|---|---|---|
Bioconcentration Factors | 1.617 | IGC50 | 4.359 |
LC50FM | -1.216 | LC50DM | 2.265 |
Tox21 Pathway
Property | Value | Property | Value |
---|---|---|---|
NR-AR | 0.204 | NR-AR-LBD | 0.359 |
NR-AhR | 0.977 | NR-Aromatase | 0.71 |
NR-ER | 0.823 | NR-ER-LBD | 0.581 |
NR-PPAR-gamma | 0.917 | SR-ARE | 0.95 |
SR-ATAD5 | 0.832 | SR-HSE | 0.69 |
SR-MMP | 0.967 | SR-p53 | 0.902 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.