Compound information

Natural Products
ZC2604848
Molecular Formula
C21H24ClN3O
Molecular Weight
369.160790068 g/mol
Structure
IUPAC Name
7-[(4-chlorophenyl)methyl]-N-phenyl-2,7-diazaspiro[3.5]nonane-2-carboxamide
InChI
InChI=1S/C21H24ClN3O/c22-18-8-6-17(7-9-18)14-24-12-10-21(11-13-24)15-25(16-21)20(26)23-19-4-2-1-3-5-19/h1-9H,10-16H2,(H,23,26)
InChI Key
ATPGHKLJBYBLBB-UHFFFAOYSA-N
SMILES
O=C(Nc1ccccc1)N1CC2(CCN(Cc3ccc(Cl)cc3)CC2)C1
Source
ZINC000096071013

Warheads

Urea carbonyl


ADMET Property

Physicochemical Property

Property Value Property Value
Heavy Atom Count 26 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 4.337
LogS -4.892 LogD 3.828


Absorption

Property Value Property Value
Pgp inhibitor 0.979 Pgp substrate 0.046
HIA 0.965 F20 % 0.958
F30 % 0.768 Caco-2 -4.942
MDCK -4.931


Distribution

Property Value Property Value
BBB Penetration 0.935 PPB 96.299
VD 1.35 Fu 1.795


Metabolism

Property Value Property Value
CYP1A2 inhibitor 0.013 CYP1A2 substrate 0.703
CYP2A6 substrate 0.86 CYP2B6 substrate 0.777
CYP2C19 inhibitor 0.215 CYP2C19 substrate 0.824
CYP2C8 substrate 0.881 CYP2C9 inhibitor 0.076
CYP2C9 substrate 0.083 CYP2D6 inhibitor 0.99
CYP2D6 substrate 1.0 CYP2E1 substrate 0.119
CYP3A4 inhibitor 0.054 CYP3A4 substrate 0.905


Excretion

Property Value Property Value
T1/2 0.303 CL 8.421


Toxicity

Property Value Property Value
hERG Blockers 0.992 Hepatotoxicity 0.487
Mutagenicity 0.001 Rat Oral Acute Toxicity 0.766
FDAMDD 0.409 Skin Sensitization 0.867
Carcinogenicity 0.001 Eye Corrosion 0.001
Eye Irritation 0.0 Respiratory Toxicity 0.977


Environmental Toxicity

Property Value Property Value
Bioconcentration Factors 1.039 IGC50 4.119
LC50FM 4.268 LC50DM 1.912


Tox21 Pathway

Property Value Property Value
NR-AR 0.326 NR-AR-LBD 0.182
NR-AhR 0.591 NR-Aromatase 0.057
NR-ER 0.393 NR-ER-LBD 0.436
NR-PPAR-gamma 0.181 SR-ARE 0.891
SR-ATAD5 0.388 SR-HSE 0.215
SR-MMP 0.372 SR-p53 0.148


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CI003429

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Similar covalent drugs

No similar covalent drugs found for this compound.