Compound information

Natural Products
ZC3051604
Molecular Formula
C29H29N7O2
Molecular Weight
507.238273168 g/mol
Structure
IUPAC Name
3-[4-(dimethylamino)but-2-enoylamino]-N-[3-methyl-4-[[4-(3-pyridyl)pyrimidin-2-yl]amino]phenyl]benzamide
InChI
InChI=1S/C29H29N7O2/c1-20-17-24(11-12-25(20)34-29-31-15-13-26(35-29)22-8-5-14-30-19-22)33-28(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,33,38)(H,31,34,35)
InChI Key
GJFCSAPFHAXMSF-UHFFFAOYSA-N
SMILES
Cc1cc(NC(=O)c2cccc(NC(=O)C=CCN(C)C)c2)ccc1Nc1nccc(-c2cccnc2)n1
Source
ZINC001857741842

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 3.491
LogS -4.068 LogD 3.237


Absorption

Property Value Property Value
Pgp inhibitor 0.151 Pgp substrate 0.332
HIA 0.965 F20 % 0.984
F30 % 0.676 Caco-2 -4.877
MDCK -5.437


Distribution

Property Value Property Value
BBB Penetration 0.067 PPB 85.594
VD 1.48 Fu 1.837


Metabolism

Property Value Property Value
CYP1A2 inhibitor 0.978 CYP1A2 substrate 0.748
CYP2A6 substrate 0.192 CYP2B6 substrate 0.658
CYP2C19 inhibitor 0.36 CYP2C19 substrate 0.896
CYP2C8 substrate 0.93 CYP2C9 inhibitor 0.195
CYP2C9 substrate 0.682 CYP2D6 inhibitor 0.797
CYP2D6 substrate 0.955 CYP2E1 substrate 0.256
CYP3A4 inhibitor 0.913 CYP3A4 substrate 0.991


Excretion

Property Value Property Value
T1/2 0.421 CL 5.952


Toxicity

Property Value Property Value
hERG Blockers 0.205 Hepatotoxicity 0.932
Mutagenicity 0.013 Rat Oral Acute Toxicity 0.069
FDAMDD 0.928 Skin Sensitization 0.935
Carcinogenicity 0.018 Eye Corrosion 0.003
Eye Irritation 0.0 Respiratory Toxicity 0.994


Environmental Toxicity

Property Value Property Value
Bioconcentration Factors 1.304 IGC50 4.249
LC50FM -1.272 LC50DM 0.606


Tox21 Pathway

Property Value Property Value
NR-AR 0.369 NR-AR-LBD 0.348
NR-AhR 0.971 NR-Aromatase 0.657
NR-ER 0.824 NR-ER-LBD 0.533
NR-PPAR-gamma 0.908 SR-ARE 0.949
SR-ATAD5 0.814 SR-HSE 0.752
SR-MMP 0.958 SR-p53 0.9


Similar covalent inhibitors

CI004851

Similarity Score: 1.00

CI004568

Similarity Score: 0.57

CI001093

Similarity Score: 0.52

CI001541

Similarity Score: 0.51



Similar covalent drugs

No similar covalent drugs found for this compound.