Compound information

Natural Products
ZC1859733
Molecular Formula
C20H24N4O2
Molecular Weight
352.189926008 g/mol
Structure
IUPAC Name
(5R)-7-methyl-N-[4-(3-pyridyloxy)phenyl]-2,7-diazaspiro[4.4]nonane-2-carboxamide
InChI
InChI=1S/C20H24N4O2/c1-23-11-8-20(14-23)9-12-24(15-20)19(25)22-16-4-6-17(7-5-16)26-18-3-2-10-21-13-18/h2-7,10,13H,8-9,11-12,14-15H2,1H3,(H,22,25)/t20-/m1/s1
InChI Key
XLJHLVRHHDDAIX-HXUWFJFHSA-N
SMILES
CN1CC[C@@]2(CCN(C(=O)Nc3ccc(Oc4cccnc4)cc3)C2)C1
Source
ZINC000572596900

Warheads

Urea carbonyl


ADMET Property

Physicochemical Property

Property Value Property Value
Heavy Atom Count 26 Ring Count 4
Heteroatom Count 6 Rotatable Bond Count 3
Hydrogen Bond Acceptor Count 4 Hydrogen Bond Donor Count 1
Topological Polar Surface Area 57.7 Å2 LogP 2.844
LogS -3.049 LogD 1.964


Absorption

Property Value Property Value
Pgp inhibitor 0.113 Pgp substrate 0.261
HIA 0.968 F20 % 0.78
F30 % 0.304 Caco-2 -5.184
MDCK -5.585


Distribution

Property Value Property Value
BBB Penetration 0.914 PPB 52.034
VD 1.874 Fu 0.401


Metabolism

Property Value Property Value
CYP1A2 inhibitor 0.303 CYP1A2 substrate 0.709
CYP2A6 substrate 0.625 CYP2B6 substrate 0.718
CYP2C19 inhibitor 0.072 CYP2C19 substrate 0.796
CYP2C8 substrate 0.865 CYP2C9 inhibitor 0.144
CYP2C9 substrate 0.999 CYP2D6 inhibitor 0.299
CYP2D6 substrate 1.0 CYP2E1 substrate 0.93
CYP3A4 inhibitor 0.879 CYP3A4 substrate 0.979


Excretion

Property Value Property Value
T1/2 0.817 CL 11.113


Toxicity

Property Value Property Value
hERG Blockers 0.632 Hepatotoxicity 0.729
Mutagenicity 0.002 Rat Oral Acute Toxicity 0.443
FDAMDD 0.734 Skin Sensitization 0.806
Carcinogenicity 0.006 Eye Corrosion 0.002
Eye Irritation 0.025 Respiratory Toxicity 0.979


Environmental Toxicity

Property Value Property Value
Bioconcentration Factors 1.028 IGC50 3.257
LC50FM 3.202 LC50DM -4.987


Tox21 Pathway

Property Value Property Value
NR-AR 0.26 NR-AR-LBD 0.231
NR-AhR 0.737 NR-Aromatase 0.153
NR-ER 0.441 NR-ER-LBD 0.384
NR-PPAR-gamma 0.159 SR-ARE 0.773
SR-ATAD5 0.567 SR-HSE 0.241
SR-MMP 0.191 SR-p53 0.403


Similar covalent inhibitors

CI003398

Similarity Score: 0.56

CI003397

Similarity Score: 0.54

CI003407

Similarity Score: 0.54

CI003406

Similarity Score: 0.53

CI003401

Similarity Score: 0.51



Similar covalent drugs

No similar covalent drugs found for this compound.