Compound information

Natural Products
ZC2699567
Molecular Formula
C22H26F2N4O
Molecular Weight
400.207467892 g/mol
Structure
IUPAC Name
(6R)-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-/m1/s1
InChI Key
IBCZOMLKQXRFAN-JOCHJYFZSA-N
SMILES
O=C(Nc1ccc(F)c(F)c1)N1CCC[C@@]2(CCCN(Cc3cccnc3)C2)C1
Source
ZINC002056223372

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 3.746
LogS -3.204 LogD 3.171


Absorption

Property Value Property Value
Pgp inhibitor 0.983 Pgp substrate 0.154
HIA 0.964 F20 % 0.956
F30 % 0.62 Caco-2 -5.343
MDCK -5.085


Distribution

Property Value Property Value
BBB Penetration 0.902 PPB 81.035
VD 1.777 Fu 0.99


Metabolism

Property Value Property Value
CYP1A2 inhibitor 0.129 CYP1A2 substrate 0.682
CYP2A6 substrate 0.855 CYP2B6 substrate 0.817
CYP2C19 inhibitor 0.185 CYP2C19 substrate 0.813
CYP2C8 substrate 0.855 CYP2C9 inhibitor 0.683
CYP2C9 substrate 0.188 CYP2D6 inhibitor 0.985
CYP2D6 substrate 1.0 CYP2E1 substrate 0.166
CYP3A4 inhibitor 0.997 CYP3A4 substrate 0.997


Excretion

Property Value Property Value
T1/2 0.559 CL 9.247


Toxicity

Property Value Property Value
hERG Blockers 0.731 Hepatotoxicity 0.98
Mutagenicity 0.003 Rat Oral Acute Toxicity 0.487
FDAMDD 0.794 Skin Sensitization 0.493
Carcinogenicity 0.002 Eye Corrosion 0.002
Eye Irritation 0.149 Respiratory Toxicity 0.979


Environmental Toxicity

Property Value Property Value
Bioconcentration Factors 0.719 IGC50 2.649
LC50FM 0.316 LC50DM -1.435


Tox21 Pathway

Property Value Property Value
NR-AR 0.405 NR-AR-LBD 0.251
NR-AhR 0.699 NR-Aromatase 0.235
NR-ER 0.378 NR-ER-LBD 0.372
NR-PPAR-gamma 0.148 SR-ARE 0.858
SR-ATAD5 0.556 SR-HSE 0.41
SR-MMP 0.587 SR-p53 0.235


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.