Compound information

Natural Products
ZC1776905
Molecular Formula
C18H21ClN4O
Molecular Weight
344.140388972 g/mol
Structure
IUPAC Name
N-(5-chloro-2-methyl-phenyl)-4-(3-pyridylmethyl)piperazine-1-carboxamide
InChI
InChI=1S/C18H21ClN4O/c1-14-4-5-16(19)11-17(14)21-18(24)23-9-7-22(8-10-23)13-15-3-2-6-20-12-15/h2-6,11-12H,7-10,13H2,1H3,(H,21,24)
InChI Key
TUTKNFJFMCXBQG-UHFFFAOYSA-N
SMILES
Cc1ccc(Cl)cc1NC(=O)N1CCN(Cc2cccnc2)CC1
Source
ZINC000013325075

Warheads

Urea carbonyl


ADMET Property

Physicochemical Property

Property Value Property Value
Heavy Atom Count 24 Ring Count 3
Heteroatom Count 6 Rotatable Bond Count 3
Hydrogen Bond Acceptor Count 3 Hydrogen Bond Donor Count 1
Topological Polar Surface Area 48.47 Å2 LogP 2.637
LogS -2.686 LogD 2.985


Absorption

Property Value Property Value
Pgp inhibitor 0.808 Pgp substrate 0.834
HIA 0.966 F20 % 0.989
F30 % 0.976 Caco-2 -4.73
MDCK -4.892


Distribution

Property Value Property Value
BBB Penetration 0.761 PPB 91.763
VD 1.086 Fu 0.613


Metabolism

Property Value Property Value
CYP1A2 inhibitor 0.15 CYP1A2 substrate 0.81
CYP2A6 substrate 0.866 CYP2B6 substrate 0.784
CYP2C19 inhibitor 0.783 CYP2C19 substrate 0.909
CYP2C8 substrate 0.912 CYP2C9 inhibitor 0.679
CYP2C9 substrate 0.969 CYP2D6 inhibitor 0.985
CYP2D6 substrate 0.998 CYP2E1 substrate 0.905
CYP3A4 inhibitor 0.745 CYP3A4 substrate 0.991


Excretion

Property Value Property Value
T1/2 0.46 CL 10.57


Toxicity

Property Value Property Value
hERG Blockers 0.154 Hepatotoxicity 0.72
Mutagenicity 0.001 Rat Oral Acute Toxicity 0.893
FDAMDD 0.436 Skin Sensitization 0.907
Carcinogenicity 0.133 Eye Corrosion 0.002
Eye Irritation 0.0 Respiratory Toxicity 0.891


Environmental Toxicity

Property Value Property Value
Bioconcentration Factors 0.619 IGC50 2.569
LC50FM 2.531 LC50DM -1.333


Tox21 Pathway

Property Value Property Value
NR-AR 0.322 NR-AR-LBD 0.193
NR-AhR 0.732 NR-Aromatase 0.033
NR-ER 0.33 NR-ER-LBD 0.292
NR-PPAR-gamma 0.157 SR-ARE 0.859
SR-ATAD5 0.317 SR-HSE 0.185
SR-MMP 0.016 SR-p53 0.053


Similar covalent inhibitors

CI001030

Similarity Score: 0.56

CI001851

Similarity Score: 0.55

CI001852

Similarity Score: 0.54

CI001854

Similarity Score: 0.54

CI003429

Similarity Score: 0.52

CI001231

Similarity Score: 0.51



Similar covalent drugs

No similar covalent drugs found for this compound.