Compound information

Natural Products
ZC1529244
Molecular Formula
C17H17F3N4O3
Molecular Weight
382.125275064 g/mol
Structure
IUPAC Name
(6R)-N-(3-pyridyl)-6-[[5-(trifluoromethyl)-2-pyridyl]oxy]-1,4-oxazepane-4-carboxamide
InChI
InChI=1S/C17H17F3N4O3/c18-17(19,20)12-3-4-15(22-8-12)27-14-10-24(6-7-26-11-14)16(25)23-13-2-1-5-21-9-13/h1-5,8-9,14H,6-7,10-11H2,(H,23,25)/t14-/m1/s1
InChI Key
JZWSPVCTJXUFPI-CQSZACIVSA-N
SMILES
O=C(Nc1cccnc1)N1CCOC[C@H](Oc2ccc(C(F)(F)F)cn2)C1
Source
ZINC000096269014

Warheads

Urea carbonyl


ADMET Property

Physicochemical Property

Property Value Property Value
Heavy Atom Count 27 Ring Count 3
Heteroatom Count 10 Rotatable Bond Count 3
Hydrogen Bond Acceptor Count 5 Hydrogen Bond Donor Count 1
Topological Polar Surface Area 76.58 Å2 LogP 2.101
LogS -3.184 LogD 2.507


Absorption

Property Value Property Value
Pgp inhibitor 0.856 Pgp substrate 0.623
HIA 0.972 F20 % 0.994
F30 % 0.971 Caco-2 -4.713
MDCK -4.701


Distribution

Property Value Property Value
BBB Penetration 0.158 PPB 69.442
VD 1.051 Fu 1.386


Metabolism

Property Value Property Value
CYP1A2 inhibitor 0.882 CYP1A2 substrate 0.646
CYP2A6 substrate 0.62 CYP2B6 substrate 0.688
CYP2C19 inhibitor 0.68 CYP2C19 substrate 0.827
CYP2C8 substrate 0.678 CYP2C9 inhibitor 0.319
CYP2C9 substrate 0.999 CYP2D6 inhibitor 0.022
CYP2D6 substrate 0.985 CYP2E1 substrate 0.923
CYP3A4 inhibitor 0.445 CYP3A4 substrate 1.0


Excretion

Property Value Property Value
T1/2 0.184 CL 7.644


Toxicity

Property Value Property Value
hERG Blockers 0.004 Hepatotoxicity 0.895
Mutagenicity 0.004 Rat Oral Acute Toxicity 0.124
FDAMDD 0.515 Skin Sensitization 0.98
Carcinogenicity 0.508 Eye Corrosion 0.003
Eye Irritation 0.006 Respiratory Toxicity 0.632


Environmental Toxicity

Property Value Property Value
Bioconcentration Factors 0.817 IGC50 2.702
LC50FM -2.548 LC50DM 1.56


Tox21 Pathway

Property Value Property Value
NR-AR 0.359 NR-AR-LBD 0.246
NR-AhR 0.426 NR-Aromatase 0.539
NR-ER 0.309 NR-ER-LBD 0.298
NR-PPAR-gamma 0.185 SR-ARE 0.818
SR-ATAD5 0.394 SR-HSE 0.204
SR-MMP 0.227 SR-p53 0.652


Similar covalent inhibitors

CI001136

Similarity Score: 0.56

CI000778

Similarity Score: 0.54

CI000747

Similarity Score: 0.53

CI002780

Similarity Score: 0.53

CI002782

Similarity Score: 0.53

CI002783

Similarity Score: 0.53

CI001141

Similarity Score: 0.52

CI002784

Similarity Score: 0.52

CI002785

Similarity Score: 0.52

CI002787

Similarity Score: 0.52

CI001139

Similarity Score: 0.51

CI001145

Similarity Score: 0.51



Similar covalent drugs

No similar covalent drugs found for this compound.