Compound information

Natural Products
ZC628853
Molecular Formula
C15H13N3O4
Molecular Weight
299.090605896 g/mol
Structure
IUPAC Name
(4-carbamoylphenyl) 4-ureidobenzoate
InChI
InChI=1S/C15H13N3O4/c16-13(19)9-3-7-12(8-4-9)22-14(20)10-1-5-11(6-2-10)18-15(17)21/h1-8H,(H2,16,19)(H3,17,18,21)
InChI Key
MNCDKEVYXIMREN-UHFFFAOYSA-N
SMILES
NC(=O)Nc1ccc(C(=O)Oc2ccc(C(N)=O)cc2)cc1
Source
ZINC000012827945

Warheads

Urea carbonyl


ADMET Property

Physicochemical Property

Property Value Property Value
Heavy Atom Count 22 Ring Count 2
Heteroatom Count 7 Rotatable Bond Count 4
Hydrogen Bond Acceptor Count 4 Hydrogen Bond Donor Count 3
Topological Polar Surface Area 124.51 Å2 LogP 1.656
LogS -4.143 LogD 1.58


Absorption

Property Value Property Value
Pgp inhibitor 0.009 Pgp substrate 0.718
HIA 0.971 F20 % 0.986
F30 % 0.632 Caco-2 -5.064
MDCK -5.513


Distribution

Property Value Property Value
BBB Penetration 0.863 PPB 64.769
VD 0.742 Fu 0.629


Metabolism

Property Value Property Value
CYP1A2 inhibitor 0.017 CYP1A2 substrate 0.636
CYP2A6 substrate 0.498 CYP2B6 substrate 0.527
CYP2C19 inhibitor 0.104 CYP2C19 substrate 0.701
CYP2C8 substrate 0.664 CYP2C9 inhibitor 0.149
CYP2C9 substrate 0.577 CYP2D6 inhibitor 0.076
CYP2D6 substrate 0.113 CYP2E1 substrate 0.529
CYP3A4 inhibitor 0.028 CYP3A4 substrate 0.628


Excretion

Property Value Property Value
T1/2 0.154 CL 4.441


Toxicity

Property Value Property Value
hERG Blockers 0.018 Hepatotoxicity 0.685
Mutagenicity 0.003 Rat Oral Acute Toxicity 0.008
FDAMDD 0.159 Skin Sensitization 0.714
Carcinogenicity 0.246 Eye Corrosion 0.002
Eye Irritation 0.001 Respiratory Toxicity 0.005


Environmental Toxicity

Property Value Property Value
Bioconcentration Factors 0.166 IGC50 3.493
LC50FM 3.012 LC50DM 1.15


Tox21 Pathway

Property Value Property Value
NR-AR 0.407 NR-AR-LBD 0.247
NR-AhR 0.198 NR-Aromatase 0.025
NR-ER 0.754 NR-ER-LBD 0.629
NR-PPAR-gamma 0.614 SR-ARE 0.229
SR-ATAD5 0.647 SR-HSE 0.085
SR-MMP 0.431 SR-p53 0.689


Similar covalent inhibitors

CI005422

Similarity Score: 0.69

CI005423

Similarity Score: 0.62

CI005429

Similarity Score: 0.62

CI005430

Similarity Score: 0.57

CI005426

Similarity Score: 0.51



Similar covalent drugs

No similar covalent drugs found for this compound.