Compound information

Natural Products
ZC102958
Molecular Formula
C11H13N5O4
Molecular Weight
279.096753896 g/mol
Structure
IUPAC Name
(3E)-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-VGOFMYFVSA-N
SMILES
C/C(CC(=O)Nc1ccc([N+](=O)[O-])cc1)=N\NC(N)=O
Source
ZINC000016957742

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 1.347
LogS -2.61 LogD 0.859


Absorption

Property Value Property Value
Pgp inhibitor 0.002 Pgp substrate 0.789
HIA 0.964 F20 % 0.47
F30 % 0.4 Caco-2 -5.014
MDCK -5.657


Distribution

Property Value Property Value
BBB Penetration 0.97 PPB 60.32
VD 0.374 Fu 0.598


Metabolism

Property Value Property Value
CYP1A2 inhibitor 0.052 CYP1A2 substrate 0.724
CYP2A6 substrate 0.763 CYP2B6 substrate 0.55
CYP2C19 inhibitor 0.165 CYP2C19 substrate 0.886
CYP2C8 substrate 0.829 CYP2C9 inhibitor 0.13
CYP2C9 substrate 0.992 CYP2D6 inhibitor 0.066
CYP2D6 substrate 0.8 CYP2E1 substrate 0.761
CYP3A4 inhibitor 0.025 CYP3A4 substrate 0.935


Excretion

Property Value Property Value
T1/2 0.143 CL 2.765


Toxicity

Property Value Property Value
hERG Blockers 0.001 Hepatotoxicity 0.998
Mutagenicity 0.073 Rat Oral Acute Toxicity 0.132
FDAMDD 0.126 Skin Sensitization 0.996
Carcinogenicity 0.503 Eye Corrosion 0.003
Eye Irritation 0.106 Respiratory Toxicity 0.644


Environmental Toxicity

Property Value Property Value
Bioconcentration Factors 0.492 IGC50 2.267
LC50FM 3.387 LC50DM 4.277


Tox21 Pathway

Property Value Property Value
NR-AR 0.145 NR-AR-LBD 0.249
NR-AhR 0.048 NR-Aromatase 0.026
NR-ER 0.276 NR-ER-LBD 0.335
NR-PPAR-gamma 0.42 SR-ARE 0.063
SR-ATAD5 0.413 SR-HSE 0.091
SR-MMP 0.014 SR-p53 0.036


Similar covalent inhibitors

CI000081

Similarity Score: 0.53

CI001614

Similarity Score: 0.52



Similar covalent drugs

No similar covalent drugs found for this compound.