Compound information

Natural Products
ZC101450
Molecular Formula
C11H13N5O4
Molecular Weight
279.096753896 g/mol
Structure
IUPAC Name
(3Z)-3-(carbamoylhydrazono)-N-(4-nitrophenyl)butanamide
InChI
InChI=1S/C11H13N5O4/c1-7(14-15-11(12)18)6-10(17)13-8-2-4-9(5-3-8)16(19)20/h2-5H,6H2,1H3,(H,13,17)(H3,12,15,18)/b14-7-
InChI Key
FBTUIVCIEVWLJG-AUWJEWJLSA-N
SMILES
C/C(CC(=O)Nc1ccc([N+](=O)[O-])cc1)=N/NC(N)=O
Source
ZINC000005503161

Warheads

Urea carbonyl


ADMET Property

Physicochemical Property

Property Value Property Value
Heavy Atom Count 20 Ring Count 1
Heteroatom Count 9 Rotatable Bond Count 5
Hydrogen Bond Acceptor Count 5 Hydrogen Bond Donor Count 3
Topological Polar Surface Area 139.72 Å2 LogP 1.568
LogS -2.826 LogD 0.84


Absorption

Property Value Property Value
Pgp inhibitor 0.011 Pgp substrate 0.005
HIA 0.953 F20 % 0.719
F30 % 0.455 Caco-2 -5.836
MDCK -5.526


Distribution

Property Value Property Value
BBB Penetration 0.972 PPB 72.843
VD 0.254 Fu 0.247


Metabolism

Property Value Property Value
CYP1A2 inhibitor 0.305 CYP1A2 substrate 0.71
CYP2A6 substrate 0.766 CYP2B6 substrate 0.544
CYP2C19 inhibitor 0.204 CYP2C19 substrate 0.893
CYP2C8 substrate 0.815 CYP2C9 inhibitor 0.179
CYP2C9 substrate 0.986 CYP2D6 inhibitor 0.059
CYP2D6 substrate 0.773 CYP2E1 substrate 0.748
CYP3A4 inhibitor 0.03 CYP3A4 substrate 0.852


Excretion

Property Value Property Value
T1/2 0.161 CL 2.756


Toxicity

Property Value Property Value
hERG Blockers 0.566 Hepatotoxicity 0.992
Mutagenicity 0.898 Rat Oral Acute Toxicity 0.427
FDAMDD 0.224 Skin Sensitization 0.995
Carcinogenicity 0.721 Eye Corrosion 0.003
Eye Irritation 0.474 Respiratory Toxicity 0.919


Environmental Toxicity

Property Value Property Value
Bioconcentration Factors 0.348 IGC50 2.228
LC50FM 3.701 LC50DM 3.837


Tox21 Pathway

Property Value Property Value
NR-AR 0.147 NR-AR-LBD 0.241
NR-AhR 0.355 NR-Aromatase 0.026
NR-ER 0.356 NR-ER-LBD 0.417
NR-PPAR-gamma 0.508 SR-ARE 0.055
SR-ATAD5 0.42 SR-HSE 0.099
SR-MMP 0.311 SR-p53 0.595


Similar covalent inhibitors

CI000081

Similarity Score: 0.53

CI001614

Similarity Score: 0.52



Similar covalent drugs

No similar covalent drugs found for this compound.