Compound information

Natural Products
ZC1230894
Molecular Formula
C18H16N4O2
Molecular Weight
320.127325752 g/mol
Structure
IUPAC Name
3-(1H-indazol-3-yl)-N-methyl-5-(prop-2-enoylamino)benzamide
InChI
InChI=1S/C18H16N4O2/c1-3-16(23)20-13-9-11(8-12(10-13)18(24)19-2)17-14-6-4-5-7-15(14)21-22-17/h3-10H,1H2,2H3,(H,19,24)(H,20,23)(H,21,22)
InChI Key
OIVBYXJDKPKZFE-UHFFFAOYSA-N
SMILES
C=CC(=O)Nc1cc(C(=O)NC)cc(-c2n[nH]c3ccccc23)c1
Source
ZINC001857797439

Warheads

Acrylamide


ADMET Property

Physicochemical Property

Property Value Property Value
Heavy Atom Count 24 Ring Count 3
Heteroatom Count 6 Rotatable Bond Count 4
Hydrogen Bond Acceptor Count 3 Hydrogen Bond Donor Count 3
Topological Polar Surface Area 86.88 Å2 LogP 2.937
LogS -4.234 LogD 2.683


Absorption

Property Value Property Value
Pgp inhibitor 0.278 Pgp substrate 0.956
HIA 0.959 F20 % 0.946
F30 % 0.381 Caco-2 -5.136
MDCK -5.874


Distribution

Property Value Property Value
BBB Penetration 0.529 PPB 96.717
VD 0.896 Fu 1.489


Metabolism

Property Value Property Value
CYP1A2 inhibitor 0.987 CYP1A2 substrate 0.819
CYP2A6 substrate 0.265 CYP2B6 substrate 0.541
CYP2C19 inhibitor 0.687 CYP2C19 substrate 0.866
CYP2C8 substrate 0.682 CYP2C9 inhibitor 0.828
CYP2C9 substrate 0.094 CYP2D6 inhibitor 0.118
CYP2D6 substrate 0.65 CYP2E1 substrate 0.447
CYP3A4 inhibitor 0.837 CYP3A4 substrate 0.974


Excretion

Property Value Property Value
T1/2 0.696 CL 4.66


Toxicity

Property Value Property Value
hERG Blockers 0.002 Hepatotoxicity 0.383
Mutagenicity 0.122 Rat Oral Acute Toxicity 0.007
FDAMDD 0.647 Skin Sensitization 0.987
Carcinogenicity 0.043 Eye Corrosion 0.002
Eye Irritation 0.113 Respiratory Toxicity 0.022


Environmental Toxicity

Property Value Property Value
Bioconcentration Factors 0.708 IGC50 3.44
LC50FM 4.54 LC50DM 1.66


Tox21 Pathway

Property Value Property Value
NR-AR 0.301 NR-AR-LBD 0.675
NR-AhR 0.948 NR-Aromatase 0.08
NR-ER 0.779 NR-ER-LBD 0.491
NR-PPAR-gamma 0.918 SR-ARE 0.946
SR-ATAD5 0.834 SR-HSE 0.516
SR-MMP 0.904 SR-p53 0.88


Similar covalent inhibitors

CI006612

Similarity Score: 0.75

CI007949

Similarity Score: 0.61

CI007951

Similarity Score: 0.61

CI007950

Similarity Score: 0.60

CI007948

Similarity Score: 0.57

CI007952

Similarity Score: 0.55

CI006613

Similarity Score: 0.54



Similar covalent drugs

No similar covalent drugs found for this compound.