Compound information

Natural Products
ZC1917602
Molecular Formula
C17H19N5O3
Molecular Weight
341.148789468 g/mol
Structure
IUPAC Name
1-[1-(2-methoxyethyl)pyrazol-4-yl]-3-[3-(5-methyloxazol-2-yl)phenyl]urea
InChI
InChI=1S/C17H19N5O3/c1-12-9-18-16(25-12)13-4-3-5-14(8-13)20-17(23)21-15-10-19-22(11-15)6-7-24-2/h3-5,8-11H,6-7H2,1-2H3,(H2,20,21,23)
InChI Key
MJFWDJBBYMSPAX-UHFFFAOYSA-N
SMILES
COCCn1cc(NC(=O)Nc2cccc(-c3ncc(C)o3)c2)cn1
Source
ZINC000075137605

Warheads

Urea carbonyl


ADMET Property

Physicochemical Property

Property Value Property Value
Heavy Atom Count 25 Ring Count 3
Heteroatom Count 8 Rotatable Bond Count 6
Hydrogen Bond Acceptor Count 6 Hydrogen Bond Donor Count 2
Topological Polar Surface Area 94.21 Å2 LogP 2.094
LogS -3.359 LogD 2.675


Absorption

Property Value Property Value
Pgp inhibitor 0.96 Pgp substrate 0.119
HIA 0.971 F20 % 0.993
F30 % 0.913 Caco-2 -4.84
MDCK -5.347


Distribution

Property Value Property Value
BBB Penetration 0.16 PPB 94.069
VD 0.741 Fu 0.732


Metabolism

Property Value Property Value
CYP1A2 inhibitor 0.996 CYP1A2 substrate 0.857
CYP2A6 substrate 0.542 CYP2B6 substrate 0.726
CYP2C19 inhibitor 0.739 CYP2C19 substrate 0.904
CYP2C8 substrate 0.859 CYP2C9 inhibitor 0.483
CYP2C9 substrate 0.339 CYP2D6 inhibitor 0.285
CYP2D6 substrate 0.946 CYP2E1 substrate 0.567
CYP3A4 inhibitor 0.525 CYP3A4 substrate 0.998


Excretion

Property Value Property Value
T1/2 0.758 CL 9.947


Toxicity

Property Value Property Value
hERG Blockers 0.171 Hepatotoxicity 0.259
Mutagenicity 0.006 Rat Oral Acute Toxicity 0.045
FDAMDD 0.444 Skin Sensitization 0.61
Carcinogenicity 0.347 Eye Corrosion 0.003
Eye Irritation 0.0 Respiratory Toxicity 0.957


Environmental Toxicity

Property Value Property Value
Bioconcentration Factors 0.696 IGC50 2.802
LC50FM 1.456 LC50DM 1.924


Tox21 Pathway

Property Value Property Value
NR-AR 0.241 NR-AR-LBD 0.224
NR-AhR 0.712 NR-Aromatase 0.042
NR-ER 0.531 NR-ER-LBD 0.278
NR-PPAR-gamma 0.566 SR-ARE 0.877
SR-ATAD5 0.59 SR-HSE 0.054
SR-MMP 0.372 SR-p53 0.204


Similar covalent inhibitors

CI006015

Similarity Score: 0.51

CI006020

Similarity Score: 0.51

CI006028

Similarity Score: 0.51



Similar covalent drugs

No similar covalent drugs found for this compound.