Compound information

Natural Products
ZC2177728
Molecular Formula
C20H26N4O
Molecular Weight
338.210661452 g/mol
Structure
IUPAC Name
N-(4-isopropylphenyl)-4-(3-pyridylmethyl)piperazine-1-carboxamide
InChI
InChI=1S/C20H26N4O/c1-16(2)18-5-7-19(8-6-18)22-20(25)24-12-10-23(11-13-24)15-17-4-3-9-21-14-17/h3-9,14,16H,10-13,15H2,1-2H3,(H,22,25)
InChI Key
RPMRTCIINRLWPR-UHFFFAOYSA-N
SMILES
CC(C)c1ccc(NC(=O)N2CCN(Cc3cccnc3)CC2)cc1
Source
ZINC000013325077

Warheads

Urea carbonyl


ADMET Property

Physicochemical Property

Property Value Property Value
Heavy Atom Count 25 Ring Count 3
Heteroatom Count 5 Rotatable Bond Count 4
Hydrogen Bond Acceptor Count 3 Hydrogen Bond Donor Count 1
Topological Polar Surface Area 48.47 Å2 LogP 2.972
LogS -2.915 LogD 3.072


Absorption

Property Value Property Value
Pgp inhibitor 0.97 Pgp substrate 0.776
HIA 0.965 F20 % 0.99
F30 % 0.932 Caco-2 -4.781
MDCK -5.147


Distribution

Property Value Property Value
BBB Penetration 0.153 PPB 86.064
VD 1.129 Fu 0.856


Metabolism

Property Value Property Value
CYP1A2 inhibitor 0.057 CYP1A2 substrate 0.77
CYP2A6 substrate 0.849 CYP2B6 substrate 0.711
CYP2C19 inhibitor 0.836 CYP2C19 substrate 0.843
CYP2C8 substrate 0.829 CYP2C9 inhibitor 0.63
CYP2C9 substrate 0.963 CYP2D6 inhibitor 0.831
CYP2D6 substrate 0.998 CYP2E1 substrate 0.658
CYP3A4 inhibitor 0.066 CYP3A4 substrate 0.996


Excretion

Property Value Property Value
T1/2 0.495 CL 11.023


Toxicity

Property Value Property Value
hERG Blockers 0.51 Hepatotoxicity 0.466
Mutagenicity 0.001 Rat Oral Acute Toxicity 0.892
FDAMDD 0.463 Skin Sensitization 0.981
Carcinogenicity 0.18 Eye Corrosion 0.003
Eye Irritation 0.001 Respiratory Toxicity 0.972


Environmental Toxicity

Property Value Property Value
Bioconcentration Factors 0.765 IGC50 3.631
LC50FM 3.395 LC50DM -2.142


Tox21 Pathway

Property Value Property Value
NR-AR 0.423 NR-AR-LBD 0.183
NR-AhR 0.777 NR-Aromatase 0.061
NR-ER 0.304 NR-ER-LBD 0.32
NR-PPAR-gamma 0.166 SR-ARE 0.864
SR-ATAD5 0.332 SR-HSE 0.148
SR-MMP 0.03 SR-p53 0.06


Similar covalent inhibitors

CI001030

Similarity Score: 0.54

CI001272

Similarity Score: 0.52

CI001854

Similarity Score: 0.52

CI001874

Similarity Score: 0.52



Similar covalent drugs

No similar covalent drugs found for this compound.