Compound information

Natural Products
ZC1104107
Molecular Formula
C17H21N5O
Molecular Weight
311.174610292 g/mol
Structure
IUPAC Name
4-(m-tolylmethyl)-N-pyrimidin-4-yl-piperazine-1-carboxamide
InChI
InChI=1S/C17H21N5O/c1-14-3-2-4-15(11-14)12-21-7-9-22(10-8-21)17(23)20-16-5-6-18-13-19-16/h2-6,11,13H,7-10,12H2,1H3,(H,18,19,20,23)
InChI Key
RDCKPCZENMZXQR-UHFFFAOYSA-N
SMILES
Cc1cccc(CN2CCN(C(=O)Nc3ccncn3)CC2)c1
Source
ZINC000194118652

Warheads

Urea carbonyl


ADMET Property

Physicochemical Property

Property Value Property Value
Heavy Atom Count 23 Ring Count 3
Heteroatom Count 6 Rotatable Bond Count 3
Hydrogen Bond Acceptor Count 4 Hydrogen Bond Donor Count 1
Topological Polar Surface Area 61.36 Å2 LogP 1.632
LogS -2.48 LogD 2.208


Absorption

Property Value Property Value
Pgp inhibitor 0.861 Pgp substrate 0.876
HIA 0.969 F20 % 0.985
F30 % 0.967 Caco-2 -4.724
MDCK -5.129


Distribution

Property Value Property Value
BBB Penetration 0.928 PPB 83.432
VD 1.292 Fu 0.263


Metabolism

Property Value Property Value
CYP1A2 inhibitor 0.023 CYP1A2 substrate 0.766
CYP2A6 substrate 0.8 CYP2B6 substrate 0.719
CYP2C19 inhibitor 0.746 CYP2C19 substrate 0.919
CYP2C8 substrate 0.845 CYP2C9 inhibitor 0.606
CYP2C9 substrate 0.091 CYP2D6 inhibitor 0.833
CYP2D6 substrate 0.99 CYP2E1 substrate 0.907
CYP3A4 inhibitor 0.6 CYP3A4 substrate 0.996


Excretion

Property Value Property Value
T1/2 0.807 CL 10.52


Toxicity

Property Value Property Value
hERG Blockers 0.622 Hepatotoxicity 0.953
Mutagenicity 0.001 Rat Oral Acute Toxicity 0.725
FDAMDD 0.518 Skin Sensitization 0.896
Carcinogenicity 0.135 Eye Corrosion 0.003
Eye Irritation 0.01 Respiratory Toxicity 0.986


Environmental Toxicity

Property Value Property Value
Bioconcentration Factors 0.678 IGC50 2.631
LC50FM 0.255 LC50DM -2.111


Tox21 Pathway

Property Value Property Value
NR-AR 0.333 NR-AR-LBD 0.188
NR-AhR 0.794 NR-Aromatase 0.027
NR-ER 0.332 NR-ER-LBD 0.271
NR-PPAR-gamma 0.16 SR-ARE 0.825
SR-ATAD5 0.376 SR-HSE 0.097
SR-MMP 0.011 SR-p53 0.034


Similar covalent inhibitors

CI003424

Similarity Score: 0.54

CI006335

Similarity Score: 0.53



Similar covalent drugs

No similar covalent drugs found for this compound.