Compound information

Natural Products
ZC1602710
Molecular Formula
C23H35N3O5S
Molecular Weight
465.22974222 g/mol
Structure
IUPAC Name
tert-butyl 4-[4-(p-tolylsulfonyl)-1,4-diazepane-1-carbonyl]piperidine-1-carboxylate
InChI
InChI=1S/C23H35N3O5S/c1-18-6-8-20(9-7-18)32(29,30)26-13-5-12-24(16-17-26)21(27)19-10-14-25(15-11-19)22(28)31-23(2,3)4/h6-9,19H,5,10-17H2,1-4H3
InChI Key
NGSGOGHFRZPLPV-UHFFFAOYSA-N
SMILES
Cc1ccc(S(=O)(=O)N2CCCN(C(=O)C3CCN(C(=O)OC(C)(C)C)CC3)CC2)cc1
Source
ZINC000025916957

Warheads

Carbamate


ADMET Property

Physicochemical Property

Property Value Property Value
Heavy Atom Count 32 Ring Count 3
Heteroatom Count 9 Rotatable Bond Count 3
Hydrogen Bond Acceptor Count 5 Hydrogen Bond Donor Count 0
Topological Polar Surface Area 87.23 Å2 LogP 2.849
LogS -3.925 LogD 3.361


Absorption

Property Value Property Value
Pgp inhibitor 0.062 Pgp substrate 0.894
HIA 0.974 F20 % 0.989
F30 % 0.858 Caco-2 -4.461
MDCK -4.886


Distribution

Property Value Property Value
BBB Penetration 0.922 PPB 89.278
VD 1.066 Fu 1.164


Metabolism

Property Value Property Value
CYP1A2 inhibitor 0.003 CYP1A2 substrate 0.447
CYP2A6 substrate 0.486 CYP2B6 substrate 0.65
CYP2C19 inhibitor 0.578 CYP2C19 substrate 0.722
CYP2C8 substrate 0.5 CYP2C9 inhibitor 0.236
CYP2C9 substrate 0.989 CYP2D6 inhibitor 0.113
CYP2D6 substrate 0.774 CYP2E1 substrate 0.419
CYP3A4 inhibitor 0.699 CYP3A4 substrate 0.999


Excretion

Property Value Property Value
T1/2 0.217 CL 4.011


Toxicity

Property Value Property Value
hERG Blockers 0.869 Hepatotoxicity 0.986
Mutagenicity 0.471 Rat Oral Acute Toxicity 0.123
FDAMDD 0.239 Skin Sensitization 0.0
Carcinogenicity 0.175 Eye Corrosion 0.002
Eye Irritation 0.002 Respiratory Toxicity 0.029


Environmental Toxicity

Property Value Property Value
Bioconcentration Factors 0.336 IGC50 3.243
LC50FM -5.788 LC50DM -0.659


Tox21 Pathway

Property Value Property Value
NR-AR 0.259 NR-AR-LBD 0.286
NR-AhR 0.03 NR-Aromatase 0.095
NR-ER 0.271 NR-ER-LBD 0.43
NR-PPAR-gamma 0.093 SR-ARE 0.788
SR-ATAD5 0.333 SR-HSE 0.126
SR-MMP 0.017 SR-p53 0.057


Similar covalent inhibitors

CI000266

Similarity Score: 0.56

CI001193

Similarity Score: 0.53

CI001111

Similarity Score: 0.52

CI001182

Similarity Score: 0.52

CI001188

Similarity Score: 0.52

CI001189

Similarity Score: 0.52

CI001155

Similarity Score: 0.51

CI001181

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.