Compound information

Natural Products
ZC3001624
Molecular Formula
C22H21N3O3
Molecular Weight
375.158291532 g/mol
Structure
IUPAC Name
2-(4-methoxyphenyl)-N-[4-(phenylcarbamoylamino)phenyl]acetamide
InChI
InChI=1S/C22H21N3O3/c1-28-20-13-7-16(8-14-20)15-21(26)23-18-9-11-19(12-10-18)25-22(27)24-17-5-3-2-4-6-17/h2-14H,15H2,1H3,(H,23,26)(H2,24,25,27)
InChI Key
BYGXUKPMSZNFGP-UHFFFAOYSA-N
SMILES
COc1ccc(CC(=O)Nc2ccc(NC(=O)Nc3ccccc3)cc2)cc1
Source
ZINC000025055423

Warheads

Urea carbonyl


ADMET Property

Physicochemical Property

Property Value Property Value
Heavy Atom Count 28 Ring Count 3
Heteroatom Count 6 Rotatable Bond Count 6
Hydrogen Bond Acceptor Count 3 Hydrogen Bond Donor Count 3
Topological Polar Surface Area 79.46 Å2 LogP 3.827
LogS -6.214 LogD 3.593


Absorption

Property Value Property Value
Pgp inhibitor 0.984 Pgp substrate 0.166
HIA 0.96 F20 % 0.98
F30 % 0.204 Caco-2 -4.871
MDCK -4.861


Distribution

Property Value Property Value
BBB Penetration 0.117 PPB 94.321
VD 0.653 Fu 2.494


Metabolism

Property Value Property Value
CYP1A2 inhibitor 0.709 CYP1A2 substrate 0.696
CYP2A6 substrate 0.409 CYP2B6 substrate 0.379
CYP2C19 inhibitor 0.914 CYP2C19 substrate 0.905
CYP2C8 substrate 0.953 CYP2C9 inhibitor 0.831
CYP2C9 substrate 1.0 CYP2D6 inhibitor 0.411
CYP2D6 substrate 0.99 CYP2E1 substrate 0.467
CYP3A4 inhibitor 0.211 CYP3A4 substrate 0.985


Excretion

Property Value Property Value
T1/2 0.409 CL 10.324


Toxicity

Property Value Property Value
hERG Blockers 0.102 Hepatotoxicity 0.999
Mutagenicity 0.596 Rat Oral Acute Toxicity 0.035
FDAMDD 0.444 Skin Sensitization 0.999
Carcinogenicity 0.646 Eye Corrosion 0.003
Eye Irritation 0.001 Respiratory Toxicity 0.142


Environmental Toxicity

Property Value Property Value
Bioconcentration Factors 1.393 IGC50 4.392
LC50FM 3.937 LC50DM 4.331


Tox21 Pathway

Property Value Property Value
NR-AR 0.44 NR-AR-LBD 0.216
NR-AhR 0.963 NR-Aromatase 0.053
NR-ER 0.877 NR-ER-LBD 0.551
NR-PPAR-gamma 0.598 SR-ARE 0.888
SR-ATAD5 0.713 SR-HSE 0.102
SR-MMP 0.968 SR-p53 0.818


Similar covalent inhibitors

CI000041

Similarity Score: 0.55

CI000061

Similarity Score: 0.51

CI001613

Similarity Score: 0.51



Similar covalent drugs

No similar covalent drugs found for this compound.