Compound information

Natural Products
ZC867108
Molecular Formula
C13H19BrN4O4S
Molecular Weight
406.031038188 g/mol
Structure
IUPAC Name
tert-butyl 4-(5-bromopyrimidin-2-yl)sulfonylpiperazine-1-carboxylate
InChI
InChI=1S/C13H19BrN4O4S/c1-13(2,3)22-12(19)17-4-6-18(7-5-17)23(20,21)11-15-8-10(14)9-16-11/h8-9H,4-7H2,1-3H3
InChI Key
LVUPAOHEFRFDDL-UHFFFAOYSA-N
SMILES
CC(C)(C)OC(=O)N1CCN(S(=O)(=O)c2ncc(Br)cn2)CC1
Source
ZINC001857793298

Warheads

Carbamate


ADMET Property

Physicochemical Property

Property Value Property Value
Heavy Atom Count 23 Ring Count 2
Heteroatom Count 10 Rotatable Bond Count 2
Hydrogen Bond Acceptor Count 6 Hydrogen Bond Donor Count 0
Topological Polar Surface Area 92.7 Å2 LogP 2.063
LogS -2.567 LogD 2.54


Absorption

Property Value Property Value
Pgp inhibitor 0.953 Pgp substrate 0.794
HIA 0.969 F20 % 0.991
F30 % 0.97 Caco-2 -5.363
MDCK -4.773


Distribution

Property Value Property Value
BBB Penetration 0.98 PPB 93.714
VD 1.186 Fu 0.418


Metabolism

Property Value Property Value
CYP1A2 inhibitor 0.007 CYP1A2 substrate 0.399
CYP2A6 substrate 0.626 CYP2B6 substrate 0.612
CYP2C19 inhibitor 0.581 CYP2C19 substrate 0.729
CYP2C8 substrate 0.487 CYP2C9 inhibitor 0.148
CYP2C9 substrate 0.988 CYP2D6 inhibitor 0.053
CYP2D6 substrate 0.469 CYP2E1 substrate 0.413
CYP3A4 inhibitor 0.049 CYP3A4 substrate 0.999


Excretion

Property Value Property Value
T1/2 0.549 CL 6.748


Toxicity

Property Value Property Value
hERG Blockers 0.146 Hepatotoxicity 0.997
Mutagenicity 0.977 Rat Oral Acute Toxicity 0.418
FDAMDD 0.165 Skin Sensitization 0.039
Carcinogenicity 0.975 Eye Corrosion 0.153
Eye Irritation 0.086 Respiratory Toxicity 0.697


Environmental Toxicity

Property Value Property Value
Bioconcentration Factors 1.302 IGC50 3.113
LC50FM 2.504 LC50DM 4.414


Tox21 Pathway

Property Value Property Value
NR-AR 0.178 NR-AR-LBD 0.287
NR-AhR 0.125 NR-Aromatase 0.199
NR-ER 0.226 NR-ER-LBD 0.34
NR-PPAR-gamma 0.144 SR-ARE 0.627
SR-ATAD5 0.342 SR-HSE 0.064
SR-MMP 0.01 SR-p53 0.036


Similar covalent inhibitors

CI001177

Similarity Score: 0.54

CI000266

Similarity Score: 0.52

CI001105

Similarity Score: 0.51



Similar covalent drugs

No similar covalent drugs found for this compound.