Compound information

Natural Products
ZC672010
Molecular Formula
C17H21N5O3S
Molecular Weight
375.136510532 g/mol
Structure
IUPAC Name
4-(3-pyridylmethyl)-N-(4-sulfamoylphenyl)piperazine-1-carboxamide
InChI
InChI=1S/C17H21N5O3S/c18-26(24,25)16-5-3-15(4-6-16)20-17(23)22-10-8-21(9-11-22)13-14-2-1-7-19-12-14/h1-7,12H,8-11,13H2,(H,20,23)(H2,18,24,25)
InChI Key
QDCXVPMJZOEOGK-UHFFFAOYSA-N
SMILES
NS(=O)(=O)c1ccc(NC(=O)N2CCN(Cc3cccnc3)CC2)cc1
Source
ZINC000022758840

Warheads

Urea carbonyl


ADMET Property

Physicochemical Property

Property Value Property Value
Heavy Atom Count 26 Ring Count 3
Heteroatom Count 9 Rotatable Bond Count 4
Hydrogen Bond Acceptor Count 5 Hydrogen Bond Donor Count 2
Topological Polar Surface Area 108.63 Å2 LogP 0.346
LogS -2.042 LogD 0.782


Absorption

Property Value Property Value
Pgp inhibitor 0.049 Pgp substrate 0.986
HIA 0.542 F20 % 0.982
F30 % 0.898 Caco-2 -5.91
MDCK -5.91


Distribution

Property Value Property Value
BBB Penetration 0.805 PPB 62.449
VD 0.812 Fu 0.336


Metabolism

Property Value Property Value
CYP1A2 inhibitor 0.0 CYP1A2 substrate 0.636
CYP2A6 substrate 0.584 CYP2B6 substrate 0.638
CYP2C19 inhibitor 0.02 CYP2C19 substrate 0.767
CYP2C8 substrate 0.826 CYP2C9 inhibitor 0.039
CYP2C9 substrate 0.16 CYP2D6 inhibitor 0.052
CYP2D6 substrate 0.997 CYP2E1 substrate 0.439
CYP3A4 inhibitor 0.015 CYP3A4 substrate 0.979


Excretion

Property Value Property Value
T1/2 0.57 CL 0.939


Toxicity

Property Value Property Value
hERG Blockers 0.202 Hepatotoxicity 0.279
Mutagenicity 0.002 Rat Oral Acute Toxicity 0.262
FDAMDD 0.408 Skin Sensitization 0.008
Carcinogenicity 0.188 Eye Corrosion 0.002
Eye Irritation 0.001 Respiratory Toxicity 0.096


Environmental Toxicity

Property Value Property Value
Bioconcentration Factors 0.393 IGC50 2.02
LC50FM -4.225 LC50DM -4.878


Tox21 Pathway

Property Value Property Value
NR-AR 0.469 NR-AR-LBD 0.237
NR-AhR 0.038 NR-Aromatase 0.02
NR-ER 0.179 NR-ER-LBD 0.277
NR-PPAR-gamma 0.153 SR-ARE 0.101
SR-ATAD5 0.251 SR-HSE 0.044
SR-MMP 0.02 SR-p53 0.035


Similar covalent inhibitors

CI001030

Similarity Score: 0.51

CI001272

Similarity Score: 0.51

CI001874

Similarity Score: 0.51



Similar covalent drugs

No similar covalent drugs found for this compound.