Compound information

Natural Products
ZC545543
Molecular Formula
C17H24N4O4S
Molecular Weight
380.151826248 g/mol
Structure
IUPAC Name
N-[4-[4-(pyrrolidine-1-carbonyl)piperazin-1-yl]sulfonylphenyl]acetamide
InChI
InChI=1S/C17H24N4O4S/c1-14(22)18-15-4-6-16(7-5-15)26(24,25)21-12-10-20(11-13-21)17(23)19-8-2-3-9-19/h4-7H,2-3,8-13H2,1H3,(H,18,22)
InChI Key
HBCDIRRXYXJVHP-UHFFFAOYSA-N
SMILES
CC(=O)Nc1ccc(S(=O)(=O)N2CCN(C(=O)N3CCCC3)CC2)cc1
Source
ZINC000000644430

Warheads

Urea carbonyl


ADMET Property

Physicochemical Property

Property Value Property Value
Heavy Atom Count 26 Ring Count 3
Heteroatom Count 9 Rotatable Bond Count 3
Hydrogen Bond Acceptor Count 4 Hydrogen Bond Donor Count 1
Topological Polar Surface Area 90.03 Å2 LogP 0.69
LogS -2.856 LogD 1.009


Absorption

Property Value Property Value
Pgp inhibitor 0.003 Pgp substrate 0.984
HIA 0.949 F20 % 0.057
F30 % 0.005 Caco-2 -4.759
MDCK -5.885


Distribution

Property Value Property Value
BBB Penetration 0.39 PPB 73.764
VD 1.254 Fu 0.446


Metabolism

Property Value Property Value
CYP1A2 inhibitor 0.005 CYP1A2 substrate 0.541
CYP2A6 substrate 0.57 CYP2B6 substrate 0.54
CYP2C19 inhibitor 0.216 CYP2C19 substrate 0.751
CYP2C8 substrate 0.686 CYP2C9 inhibitor 0.057
CYP2C9 substrate 0.966 CYP2D6 inhibitor 0.012
CYP2D6 substrate 0.913 CYP2E1 substrate 0.86
CYP3A4 inhibitor 0.015 CYP3A4 substrate 0.999


Excretion

Property Value Property Value
T1/2 0.36 CL 2.528


Toxicity

Property Value Property Value
hERG Blockers 0.017 Hepatotoxicity 0.68
Mutagenicity 0.018 Rat Oral Acute Toxicity 0.17
FDAMDD 0.181 Skin Sensitization 0.007
Carcinogenicity 0.736 Eye Corrosion 0.005
Eye Irritation 0.009 Respiratory Toxicity 0.012


Environmental Toxicity

Property Value Property Value
Bioconcentration Factors 0.267 IGC50 2.157
LC50FM -13.807 LC50DM -5.597


Tox21 Pathway

Property Value Property Value
NR-AR 0.27 NR-AR-LBD 0.306
NR-AhR 0.071 NR-Aromatase 0.094
NR-ER 0.264 NR-ER-LBD 0.372
NR-PPAR-gamma 0.162 SR-ARE 0.419
SR-ATAD5 0.352 SR-HSE 0.089
SR-MMP 0.016 SR-p53 0.055


Similar covalent inhibitors

CI001098

Similarity Score: 0.71

CI001097

Similarity Score: 0.70

CI001104

Similarity Score: 0.55

CI001171

Similarity Score: 0.55

CI000798

Similarity Score: 0.54

CI001193

Similarity Score: 0.54

CI001170

Similarity Score: 0.53

CI001182

Similarity Score: 0.52

CI001172

Similarity Score: 0.51

CI001183

Similarity Score: 0.51

CI001184

Similarity Score: 0.51

CI001185

Similarity Score: 0.51



Similar covalent drugs

No similar covalent drugs found for this compound.