Compound information

Natural Products
ZC681453
Molecular Formula
C19H28N4O4S
Molecular Weight
408.183126376 g/mol
Structure
IUPAC Name
N-[4-[4-(azepane-1-carbonyl)piperazin-1-yl]sulfonylphenyl]acetamide
InChI
InChI=1S/C19H28N4O4S/c1-16(24)20-17-6-8-18(9-7-17)28(26,27)23-14-12-22(13-15-23)19(25)21-10-4-2-3-5-11-21/h6-9H,2-5,10-15H2,1H3,(H,20,24)
InChI Key
PJVJDRDZFMQFTO-UHFFFAOYSA-N
SMILES
CC(=O)Nc1ccc(S(=O)(=O)N2CCN(C(=O)N3CCCCCC3)CC2)cc1
Source
ZINC000001069006

Warheads

Urea carbonyl


ADMET Property

Physicochemical Property

Property Value Property Value
Heavy Atom Count 28 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 1.624
LogS -3.145 LogD 1.372


Absorption

Property Value Property Value
Pgp inhibitor 0.003 Pgp substrate 0.984
HIA 0.946 F20 % 0.105
F30 % 0.004 Caco-2 -4.754
MDCK -5.861


Distribution

Property Value Property Value
BBB Penetration 0.562 PPB 86.347
VD 1.142 Fu 0.608


Metabolism

Property Value Property Value
CYP1A2 inhibitor 0.006 CYP1A2 substrate 0.53
CYP2A6 substrate 0.585 CYP2B6 substrate 0.522
CYP2C19 inhibitor 0.311 CYP2C19 substrate 0.731
CYP2C8 substrate 0.664 CYP2C9 inhibitor 0.095
CYP2C9 substrate 0.777 CYP2D6 inhibitor 0.019
CYP2D6 substrate 0.888 CYP2E1 substrate 0.839
CYP3A4 inhibitor 0.053 CYP3A4 substrate 0.998


Excretion

Property Value Property Value
T1/2 0.305 CL 2.43


Toxicity

Property Value Property Value
hERG Blockers 0.021 Hepatotoxicity 0.72
Mutagenicity 0.012 Rat Oral Acute Toxicity 0.178
FDAMDD 0.302 Skin Sensitization 0.006
Carcinogenicity 0.744 Eye Corrosion 0.004
Eye Irritation 0.013 Respiratory Toxicity 0.018


Environmental Toxicity

Property Value Property Value
Bioconcentration Factors 0.294 IGC50 2.503
LC50FM -12.708 LC50DM -5.351


Tox21 Pathway

Property Value Property Value
NR-AR 0.228 NR-AR-LBD 0.257
NR-AhR 0.071 NR-Aromatase 0.228
NR-ER 0.296 NR-ER-LBD 0.363
NR-PPAR-gamma 0.207 SR-ARE 0.618
SR-ATAD5 0.352 SR-HSE 0.114
SR-MMP 0.03 SR-p53 0.064


Similar covalent inhibitors

CI001097

Similarity Score: 0.72

CI001098

Similarity Score: 0.70

CI001104

Similarity Score: 0.54

CI001171

Similarity Score: 0.54

CI000798

Similarity Score: 0.53

CI001193

Similarity Score: 0.53

CI001170

Similarity Score: 0.52

CI001182

Similarity Score: 0.51



Similar covalent drugs

No similar covalent drugs found for this compound.