Compound information

Natural Products
ZC469331
Molecular Formula
C14H22N4O3
Molecular Weight
294.169190564 g/mol
Structure
IUPAC Name
tert-butyl 4-(pyrazole-1-carbonyl)-1,4-diazepane-1-carboxylate
InChI
InChI=1S/C14H22N4O3/c1-14(2,3)21-13(20)17-8-5-7-16(10-11-17)12(19)18-9-4-6-15-18/h4,6,9H,5,7-8,10-11H2,1-3H3
InChI Key
SREDUUSCWDQNQK-UHFFFAOYSA-N
SMILES
CC(C)(C)OC(=O)N1CCCN(C(=O)n2cccn2)CC1
Source
ZINC000299834914

Warheads

Carbamate


ADMET Property

Physicochemical Property

Property Value Property Value
Heavy Atom Count 21 Ring Count 2
Heteroatom Count 7 Rotatable Bond Count 0
Hydrogen Bond Acceptor Count 5 Hydrogen Bond Donor Count 0
Topological Polar Surface Area 67.67 Å2 LogP 1.737
LogS -1.449 LogD 1.675


Absorption

Property Value Property Value
Pgp inhibitor 0.337 Pgp substrate 0.028
HIA 0.963 F20 % 0.033
F30 % 0.458 Caco-2 -4.369
MDCK -4.805


Distribution

Property Value Property Value
BBB Penetration 0.844 PPB 49.716
VD 1.012 Fu 0.413


Metabolism

Property Value Property Value
CYP1A2 inhibitor 0.006 CYP1A2 substrate 0.521
CYP2A6 substrate 0.696 CYP2B6 substrate 0.618
CYP2C19 inhibitor 0.397 CYP2C19 substrate 0.733
CYP2C8 substrate 0.507 CYP2C9 inhibitor 0.015
CYP2C9 substrate 0.96 CYP2D6 inhibitor 0.061
CYP2D6 substrate 0.894 CYP2E1 substrate 0.898
CYP3A4 inhibitor 0.005 CYP3A4 substrate 1.0


Excretion

Property Value Property Value
T1/2 0.863 CL 5.208


Toxicity

Property Value Property Value
hERG Blockers 0.048 Hepatotoxicity 0.976
Mutagenicity 0.077 Rat Oral Acute Toxicity 0.659
FDAMDD 0.077 Skin Sensitization 0.01
Carcinogenicity 0.935 Eye Corrosion 0.003
Eye Irritation 0.085 Respiratory Toxicity 0.011


Environmental Toxicity

Property Value Property Value
Bioconcentration Factors 0.589 IGC50 1.757
LC50FM 2.043 LC50DM 1.271


Tox21 Pathway

Property Value Property Value
NR-AR 0.402 NR-AR-LBD 0.226
NR-AhR 0.087 NR-Aromatase 0.028
NR-ER 0.22 NR-ER-LBD 0.37
NR-PPAR-gamma 0.124 SR-ARE 0.593
SR-ATAD5 0.268 SR-HSE 0.199
SR-MMP 0.009 SR-p53 0.015


Similar covalent inhibitors

CI003461

Similarity Score: 0.92

CI003458

Similarity Score: 0.62

CI003462

Similarity Score: 0.55

CI003463

Similarity Score: 0.51



Similar covalent drugs

No similar covalent drugs found for this compound.