Compound information

Natural Products
ZC1966246
Molecular Formula
C23H30N4O2
Molecular Weight
394.2368762 g/mol
Structure
IUPAC Name
(5S)-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-/m0/s1
InChI Key
ZSTVMWKZFBSOQY-QHCPKHFHSA-N
SMILES
COc1cccc(CN2CCC[C@]3(CCN(C(=O)NCc4cccnc4)C3)C2)c1
Source
ZINC000096215618

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 2.703
LogS -3.245 LogD 1.847


Absorption

Property Value Property Value
Pgp inhibitor 0.936 Pgp substrate 0.934
HIA 0.972 F20 % 0.095
F30 % 0.013 Caco-2 -4.866
MDCK -5.275


Distribution

Property Value Property Value
BBB Penetration 0.956 PPB 88.998
VD 1.243 Fu 0.74


Metabolism

Property Value Property Value
CYP1A2 inhibitor 0.12 CYP1A2 substrate 0.74
CYP2A6 substrate 0.78 CYP2B6 substrate 0.824
CYP2C19 inhibitor 0.128 CYP2C19 substrate 0.921
CYP2C8 substrate 0.872 CYP2C9 inhibitor 0.468
CYP2C9 substrate 0.122 CYP2D6 inhibitor 0.943
CYP2D6 substrate 0.999 CYP2E1 substrate 0.262
CYP3A4 inhibitor 0.967 CYP3A4 substrate 0.997


Excretion

Property Value Property Value
T1/2 0.897 CL 7.277


Toxicity

Property Value Property Value
hERG Blockers 0.47 Hepatotoxicity 0.65
Mutagenicity 0.016 Rat Oral Acute Toxicity 0.444
FDAMDD 0.78 Skin Sensitization 0.854
Carcinogenicity 0.006 Eye Corrosion 0.003
Eye Irritation 0.008 Respiratory Toxicity 0.962


Environmental Toxicity

Property Value Property Value
Bioconcentration Factors 0.563 IGC50 3.504
LC50FM 0.023 LC50DM -6.042


Tox21 Pathway

Property Value Property Value
NR-AR 0.221 NR-AR-LBD 0.206
NR-AhR 0.021 NR-Aromatase 0.041
NR-ER 0.261 NR-ER-LBD 0.325
NR-PPAR-gamma 0.123 SR-ARE 0.788
SR-ATAD5 0.46 SR-HSE 0.219
SR-MMP 0.027 SR-p53 0.033


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.