Compound information

Natural Products
ZC2939210
Molecular Formula
C22H25ClFN3O
Molecular Weight
401.16701832 g/mol
Structure
IUPAC Name
N-(4-chlorophenyl)-8-[(3-fluorophenyl)methyl]-2,8-diazaspiro[4.5]decane-2-carboxamide
InChI
InChI=1S/C22H25ClFN3O/c23-18-4-6-20(7-5-18)25-21(28)27-13-10-22(16-27)8-11-26(12-9-22)15-17-2-1-3-19(24)14-17/h1-7,14H,8-13,15-16H2,(H,25,28)
InChI Key
VRMRCVHCQPKLHY-UHFFFAOYSA-N
SMILES
O=C(Nc1ccc(Cl)cc1)N1CCC2(CCN(Cc3cccc(F)c3)CC2)C1
Source
ZINC000096046628

Warheads

Urea carbonyl


ADMET Property

Physicochemical Property

Property Value Property Value
Heavy Atom Count 28 Ring Count 4
Heteroatom Count 6 Rotatable Bond Count 3
Hydrogen Bond Acceptor Count 2 Hydrogen Bond Donor Count 1
Topological Polar Surface Area 35.58 Å2 LogP 4.711
LogS -5.469 LogD 4.118


Absorption

Property Value Property Value
Pgp inhibitor 0.998 Pgp substrate 0.085
HIA 0.964 F20 % 0.985
F30 % 0.98 Caco-2 -4.99
MDCK -5.009


Distribution

Property Value Property Value
BBB Penetration 0.934 PPB 97.799
VD 1.976 Fu 1.875


Metabolism

Property Value Property Value
CYP1A2 inhibitor 0.025 CYP1A2 substrate 0.726
CYP2A6 substrate 0.83 CYP2B6 substrate 0.682
CYP2C19 inhibitor 0.592 CYP2C19 substrate 0.922
CYP2C8 substrate 0.914 CYP2C9 inhibitor 0.211
CYP2C9 substrate 0.05 CYP2D6 inhibitor 0.992
CYP2D6 substrate 0.998 CYP2E1 substrate 0.156
CYP3A4 inhibitor 0.507 CYP3A4 substrate 0.956


Excretion

Property Value Property Value
T1/2 0.153 CL 7.293


Toxicity

Property Value Property Value
hERG Blockers 0.997 Hepatotoxicity 0.823
Mutagenicity 0.003 Rat Oral Acute Toxicity 0.697
FDAMDD 0.629 Skin Sensitization 0.318
Carcinogenicity 0.002 Eye Corrosion 0.001
Eye Irritation 0.0 Respiratory Toxicity 0.964


Environmental Toxicity

Property Value Property Value
Bioconcentration Factors 1.168 IGC50 4.32
LC50FM 2.009 LC50DM 2.157


Tox21 Pathway

Property Value Property Value
NR-AR 0.336 NR-AR-LBD 0.185
NR-AhR 0.668 NR-Aromatase 0.15
NR-ER 0.405 NR-ER-LBD 0.408
NR-PPAR-gamma 0.214 SR-ARE 0.891
SR-ATAD5 0.368 SR-HSE 0.162
SR-MMP 0.573 SR-p53 0.302


Similar covalent inhibitors

CI003397

Similarity Score: 0.61

CI003428

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CI003427

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CI003398

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CI003403

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CI003407

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CI003396

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CI003400

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CI003413

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CI003425

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CI000620

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CI003394

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CI003401

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CI003406

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CI003409

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CI003414

Similarity Score: 0.51

CI003415

Similarity Score: 0.51

CI003421

Similarity Score: 0.51

CI003423

Similarity Score: 0.51

CI003426

Similarity Score: 0.51



Similar covalent drugs

No similar covalent drugs found for this compound.