Compound information

Natural Products
ZC2518302
Molecular Formula
C23H24N6O2
Molecular Weight
416.196074008 g/mol
Structure
IUPAC Name
3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[4-(pyrimidin-2-ylamino)phenyl]benzamide
InChI
InChI=1S/C23H24N6O2/c1-29(2)15-4-8-21(30)26-20-7-3-6-17(16-20)22(31)27-18-9-11-19(12-10-18)28-23-24-13-5-14-25-23/h3-14,16H,15H2,1-2H3,(H,26,30)(H,27,31)(H,24,25,28)/b8-4+
InChI Key
OOVMSGVJMRSIKT-XBXARRHUSA-N
SMILES
CN(C)C/C=C/C(=O)Nc1cccc(C(=O)Nc2ccc(Nc3ncccn3)cc2)c1
Source
ZINC001875380426

Warheads

Acrylamide


ADMET Property

Physicochemical Property

Property Value Property Value
Heavy Atom Count 31 Ring Count 3
Heteroatom Count 8 Rotatable Bond Count 8
Hydrogen Bond Acceptor Count 6 Hydrogen Bond Donor Count 3
Topological Polar Surface Area 99.25 Å2 LogP 2.494
LogS -3.996 LogD 3.092


Absorption

Property Value Property Value
Pgp inhibitor 0.038 Pgp substrate 0.222
HIA 0.964 F20 % 0.926
F30 % 0.14 Caco-2 -4.992
MDCK -5.763


Distribution

Property Value Property Value
BBB Penetration 0.07 PPB 50.735
VD 1.432 Fu 1.413


Metabolism

Property Value Property Value
CYP1A2 inhibitor 0.99 CYP1A2 substrate 0.721
CYP2A6 substrate 0.344 CYP2B6 substrate 0.629
CYP2C19 inhibitor 0.152 CYP2C19 substrate 0.897
CYP2C8 substrate 0.932 CYP2C9 inhibitor 0.037
CYP2C9 substrate 0.707 CYP2D6 inhibitor 0.149
CYP2D6 substrate 0.969 CYP2E1 substrate 0.329
CYP3A4 inhibitor 0.192 CYP3A4 substrate 0.967


Excretion

Property Value Property Value
T1/2 0.373 CL 6.263


Toxicity

Property Value Property Value
hERG Blockers 0.139 Hepatotoxicity 0.74
Mutagenicity 0.035 Rat Oral Acute Toxicity 0.076
FDAMDD 0.726 Skin Sensitization 0.976
Carcinogenicity 0.018 Eye Corrosion 0.004
Eye Irritation 0.001 Respiratory Toxicity 0.979


Environmental Toxicity

Property Value Property Value
Bioconcentration Factors 1.367 IGC50 3.601
LC50FM 2.232 LC50DM 2.526


Tox21 Pathway

Property Value Property Value
NR-AR 0.145 NR-AR-LBD 0.309
NR-AhR 0.968 NR-Aromatase 0.578
NR-ER 0.776 NR-ER-LBD 0.559
NR-PPAR-gamma 0.708 SR-ARE 0.934
SR-ATAD5 0.793 SR-HSE 0.702
SR-MMP 0.974 SR-p53 0.873


Similar covalent inhibitors

CI004851

Similarity Score: 0.63

CI004565

Similarity Score: 0.62

CI004564

Similarity Score: 0.61

CI001541

Similarity Score: 0.60

CI004566

Similarity Score: 0.58

CI004568

Similarity Score: 0.57

CI004567

Similarity Score: 0.56

CI005508

Similarity Score: 0.53

CI004519

Similarity Score: 0.52

CI004560

Similarity Score: 0.51

CI003360

Similarity Score: 0.51



Similar covalent drugs

No similar covalent drugs found for this compound.