Compound information

Natural Products
ZC2702490
Molecular Formula
C22H26F2N4O
Molecular Weight
400.207467892 g/mol
Structure
IUPAC Name
(6S)-N-(3,4-difluorophenyl)-8-(3-pyridylmethyl)-2,8-diazaspiro[5.5]undecane-2-carboxamide
InChI
InChI=1S/C22H26F2N4O/c23-19-6-5-18(12-20(19)24)26-21(29)28-11-3-8-22(16-28)7-2-10-27(15-22)14-17-4-1-9-25-13-17/h1,4-6,9,12-13H,2-3,7-8,10-11,14-16H2,(H,26,29)/t22-/m0/s1
InChI Key
IBCZOMLKQXRFAN-QFIPXVFZSA-N
SMILES
O=C(Nc1ccc(F)c(F)c1)N1CCC[C@]2(CCCN(Cc3cccnc3)C2)C1
Source
ZINC002056223373

Warheads

Urea carbonyl


ADMET Property

Physicochemical Property

Property Value Property Value
Heavy Atom Count 29 Ring Count 4
Heteroatom Count 7 Rotatable Bond Count 3
Hydrogen Bond Acceptor Count 3 Hydrogen Bond Donor Count 1
Topological Polar Surface Area 48.47 Å2 LogP 3.772
LogS -3.573 LogD 3.11


Absorption

Property Value Property Value
Pgp inhibitor 0.967 Pgp substrate 0.093
HIA 0.962 F20 % 0.578
F30 % 0.221 Caco-2 -5.216
MDCK -5.212


Distribution

Property Value Property Value
BBB Penetration 0.723 PPB 83.384
VD 1.791 Fu 0.944


Metabolism

Property Value Property Value
CYP1A2 inhibitor 0.092 CYP1A2 substrate 0.674
CYP2A6 substrate 0.899 CYP2B6 substrate 0.88
CYP2C19 inhibitor 0.135 CYP2C19 substrate 0.915
CYP2C8 substrate 0.914 CYP2C9 inhibitor 0.213
CYP2C9 substrate 0.849 CYP2D6 inhibitor 0.896
CYP2D6 substrate 1.0 CYP2E1 substrate 0.149
CYP3A4 inhibitor 0.963 CYP3A4 substrate 0.998


Excretion

Property Value Property Value
T1/2 0.485 CL 11.145


Toxicity

Property Value Property Value
hERG Blockers 0.78 Hepatotoxicity 0.966
Mutagenicity 0.002 Rat Oral Acute Toxicity 0.613
FDAMDD 0.832 Skin Sensitization 0.569
Carcinogenicity 0.002 Eye Corrosion 0.002
Eye Irritation 0.05 Respiratory Toxicity 0.981


Environmental Toxicity

Property Value Property Value
Bioconcentration Factors 0.687 IGC50 2.629
LC50FM -1.372 LC50DM -2.281


Tox21 Pathway

Property Value Property Value
NR-AR 0.394 NR-AR-LBD 0.241
NR-AhR 0.682 NR-Aromatase 0.626
NR-ER 0.408 NR-ER-LBD 0.354
NR-PPAR-gamma 0.166 SR-ARE 0.88
SR-ATAD5 0.575 SR-HSE 0.3
SR-MMP 0.417 SR-p53 0.145


Similar covalent inhibitors

CI003404

Similarity Score: 0.62

CI003401

Similarity Score: 0.59

CI003405

Similarity Score: 0.57

CI003402

Similarity Score: 0.54

CI003403

Similarity Score: 0.54

CI003398

Similarity Score: 0.53



Similar covalent drugs

No similar covalent drugs found for this compound.