Compound information

Natural Products
ZC2605167
Molecular Formula
C20H22ClN3O
Molecular Weight
355.145140004 g/mol
Structure
IUPAC Name
2-[(3-chlorophenyl)methyl]-N-phenyl-2,7-diazaspiro[3.4]octane-7-carboxamide
InChI
InChI=1S/C20H22ClN3O/c21-17-6-4-5-16(11-17)12-23-13-20(14-23)9-10-24(15-20)19(25)22-18-7-2-1-3-8-18/h1-8,11H,9-10,12-15H2,(H,22,25)
InChI Key
DUFOWSOFVSVJRC-UHFFFAOYSA-N
SMILES
O=C(Nc1ccccc1)N1CCC2(CN(Cc3cccc(Cl)c3)C2)C1
Source
ZINC000096070786

Warheads

Urea carbonyl


ADMET Property

Physicochemical Property

Property Value Property Value
Heavy Atom Count 25 Ring Count 4
Heteroatom Count 5 Rotatable Bond Count 3
Hydrogen Bond Acceptor Count 2 Hydrogen Bond Donor Count 1
Topological Polar Surface Area 35.58 Å2 LogP 3.902
LogS -4.886 LogD 3.671


Absorption

Property Value Property Value
Pgp inhibitor 0.262 Pgp substrate 0.105
HIA 0.965 F20 % 0.89
F30 % 0.369 Caco-2 -4.731
MDCK -4.745


Distribution

Property Value Property Value
BBB Penetration 0.924 PPB 97.232
VD 1.335 Fu 1.957


Metabolism

Property Value Property Value
CYP1A2 inhibitor 0.002 CYP1A2 substrate 0.648
CYP2A6 substrate 0.857 CYP2B6 substrate 0.838
CYP2C19 inhibitor 0.258 CYP2C19 substrate 0.902
CYP2C8 substrate 0.875 CYP2C9 inhibitor 0.195
CYP2C9 substrate 0.032 CYP2D6 inhibitor 0.968
CYP2D6 substrate 0.999 CYP2E1 substrate 0.11
CYP3A4 inhibitor 0.006 CYP3A4 substrate 0.982


Excretion

Property Value Property Value
T1/2 0.651 CL 10.623


Toxicity

Property Value Property Value
hERG Blockers 0.972 Hepatotoxicity 0.922
Mutagenicity 0.003 Rat Oral Acute Toxicity 0.816
FDAMDD 0.475 Skin Sensitization 0.904
Carcinogenicity 0.002 Eye Corrosion 0.001
Eye Irritation 0.009 Respiratory Toxicity 0.965


Environmental Toxicity

Property Value Property Value
Bioconcentration Factors 0.686 IGC50 3.807
LC50FM 4.28 LC50DM 1.073


Tox21 Pathway

Property Value Property Value
NR-AR 0.375 NR-AR-LBD 0.186
NR-AhR 0.55 NR-Aromatase 0.037
NR-ER 0.417 NR-ER-LBD 0.365
NR-PPAR-gamma 0.172 SR-ARE 0.88
SR-ATAD5 0.437 SR-HSE 0.288
SR-MMP 0.363 SR-p53 0.17


Similar covalent inhibitors

CI003398

Similarity Score: 0.56

CI003406

Similarity Score: 0.55

CI003397

Similarity Score: 0.54

CI000620

Similarity Score: 0.53

CI003396

Similarity Score: 0.52

CI003408

Similarity Score: 0.52

CI003401

Similarity Score: 0.51

CI003405

Similarity Score: 0.51

CI003407

Similarity Score: 0.51

CI003425

Similarity Score: 0.51



Similar covalent drugs

No similar covalent drugs found for this compound.