Compound information

Natural Products
ZC1949860
Molecular Formula
C16H23BrN2O4S
Molecular Weight
418.056190316 g/mol
Structure
IUPAC Name
tert-butyl 4-(4-bromophenyl)sulfonyl-1,4-diazepane-1-carboxylate
InChI
InChI=1S/C16H23BrN2O4S/c1-16(2,3)23-15(20)18-9-4-10-19(12-11-18)24(21,22)14-7-5-13(17)6-8-14/h5-8H,4,9-12H2,1-3H3
InChI Key
RWITZYGOTODACS-UHFFFAOYSA-N
SMILES
CC(C)(C)OC(=O)N1CCCN(S(=O)(=O)c2ccc(Br)cc2)CC1
Source
ZINC000066322922

Warheads

Carbamate


ADMET Property

Physicochemical Property

Property Value Property Value
Heavy Atom Count 24 Ring Count 2
Heteroatom Count 8 Rotatable Bond Count 2
Hydrogen Bond Acceptor Count 4 Hydrogen Bond Donor Count 0
Topological Polar Surface Area 66.92 Å2 LogP 3.343
LogS -4.308 LogD 3.787


Absorption

Property Value Property Value
Pgp inhibitor 0.047 Pgp substrate 0.016
HIA 0.974 F20 % 0.993
F30 % 0.973 Caco-2 -4.381
MDCK -4.845


Distribution

Property Value Property Value
BBB Penetration 0.978 PPB 94.602
VD 1.943 Fu 0.79


Metabolism

Property Value Property Value
CYP1A2 inhibitor 0.138 CYP1A2 substrate 0.523
CYP2A6 substrate 0.685 CYP2B6 substrate 0.677
CYP2C19 inhibitor 0.941 CYP2C19 substrate 0.842
CYP2C8 substrate 0.67 CYP2C9 inhibitor 0.673
CYP2C9 substrate 1.0 CYP2D6 inhibitor 0.288
CYP2D6 substrate 0.921 CYP2E1 substrate 0.889
CYP3A4 inhibitor 0.199 CYP3A4 substrate 0.999


Excretion

Property Value Property Value
T1/2 0.275 CL 6.227


Toxicity

Property Value Property Value
hERG Blockers 0.917 Hepatotoxicity 0.999
Mutagenicity 0.189 Rat Oral Acute Toxicity 0.152
FDAMDD 0.103 Skin Sensitization 0.074
Carcinogenicity 0.853 Eye Corrosion 0.132
Eye Irritation 0.071 Respiratory Toxicity 0.819


Environmental Toxicity

Property Value Property Value
Bioconcentration Factors 0.649 IGC50 3.588
LC50FM 3.227 LC50DM 4.195


Tox21 Pathway

Property Value Property Value
NR-AR 0.2 NR-AR-LBD 0.286
NR-AhR 0.034 NR-Aromatase 0.483
NR-ER 0.254 NR-ER-LBD 0.408
NR-PPAR-gamma 0.124 SR-ARE 0.769
SR-ATAD5 0.378 SR-HSE 0.093
SR-MMP 0.055 SR-p53 0.026


Similar covalent inhibitors

CI000266

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CI001193

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CI001185

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CI001111

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CI001182

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CI001155

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CI001181

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CI001183

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CI001184

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CI001188

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CI001189

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CI001191

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CI001192

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CI001186

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CI001187

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CI001190

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CI001105

Similarity Score: 0.52



Similar covalent drugs

No similar covalent drugs found for this compound.