Compound information

Natural Products
ZC1953366
Molecular Formula
C23H30N4O2
Molecular Weight
394.2368762 g/mol
Structure
IUPAC Name
(5R)-9-[(3-methoxyphenyl)methyl]-N-(3-pyridylmethyl)-2,9-diazaspiro[4.5]decane-2-carboxamide
InChI
InChI=1S/C23H30N4O2/c1-29-21-7-2-5-19(13-21)16-26-11-4-8-23(17-26)9-12-27(18-23)22(28)25-15-20-6-3-10-24-14-20/h2-3,5-7,10,13-14H,4,8-9,11-12,15-18H2,1H3,(H,25,28)/t23-/m1/s1
InChI Key
ZSTVMWKZFBSOQY-HSZRJFAPSA-N
SMILES
COc1cccc(CN2CCC[C@@]3(CCN(C(=O)NCc4cccnc4)C3)C2)c1
Source
ZINC000096215621

Warheads

Urea carbonyl


ADMET Property

Physicochemical Property

Property Value Property Value
Heavy Atom Count 29 Ring Count 4
Heteroatom Count 6 Rotatable Bond Count 5
Hydrogen Bond Acceptor Count 4 Hydrogen Bond Donor Count 1
Topological Polar Surface Area 57.7 Å2 LogP 2.577
LogS -3.052 LogD 1.948


Absorption

Property Value Property Value
Pgp inhibitor 0.977 Pgp substrate 0.968
HIA 0.971 F20 % 0.708
F30 % 0.061 Caco-2 -5.016
MDCK -5.226


Distribution

Property Value Property Value
BBB Penetration 0.91 PPB 87.746
VD 1.342 Fu 0.676


Metabolism

Property Value Property Value
CYP1A2 inhibitor 0.073 CYP1A2 substrate 0.72
CYP2A6 substrate 0.719 CYP2B6 substrate 0.785
CYP2C19 inhibitor 0.123 CYP2C19 substrate 0.821
CYP2C8 substrate 0.785 CYP2C9 inhibitor 0.965
CYP2C9 substrate 0.053 CYP2D6 inhibitor 0.979
CYP2D6 substrate 0.997 CYP2E1 substrate 0.214
CYP3A4 inhibitor 0.998 CYP3A4 substrate 0.987


Excretion

Property Value Property Value
T1/2 0.875 CL 6.005


Toxicity

Property Value Property Value
hERG Blockers 0.433 Hepatotoxicity 0.824
Mutagenicity 0.024 Rat Oral Acute Toxicity 0.265
FDAMDD 0.817 Skin Sensitization 0.901
Carcinogenicity 0.004 Eye Corrosion 0.004
Eye Irritation 0.039 Respiratory Toxicity 0.956


Environmental Toxicity

Property Value Property Value
Bioconcentration Factors 0.601 IGC50 3.605
LC50FM 1.462 LC50DM -4.786


Tox21 Pathway

Property Value Property Value
NR-AR 0.211 NR-AR-LBD 0.202
NR-AhR 0.032 NR-Aromatase 0.025
NR-ER 0.27 NR-ER-LBD 0.317
NR-PPAR-gamma 0.114 SR-ARE 0.777
SR-ATAD5 0.438 SR-HSE 0.244
SR-MMP 0.025 SR-p53 0.048


Similar covalent inhibitors

CI003404

Similarity Score: 0.59

CI003401

Similarity Score: 0.58

CI003402

Similarity Score: 0.57

CI003398

Similarity Score: 0.56

CI003405

Similarity Score: 0.56

CI003403

Similarity Score: 0.53

CI003406

Similarity Score: 0.52

CI003396

Similarity Score: 0.51

CI003397

Similarity Score: 0.51

CI003407

Similarity Score: 0.51



Similar covalent drugs

No similar covalent drugs found for this compound.