Compound information

Natural Products
ZC1465941
Molecular Formula
C19H24N4O2
Molecular Weight
340.189926008 g/mol
Structure
IUPAC Name
4-[(4-methoxyphenyl)methyl]-N-(3-pyridyl)-1,4-diazepane-1-carboxamide
InChI
InChI=1S/C19H24N4O2/c1-25-18-7-5-16(6-8-18)15-22-10-3-11-23(13-12-22)19(24)21-17-4-2-9-20-14-17/h2,4-9,14H,3,10-13,15H2,1H3,(H,21,24)
InChI Key
NNXXKIOLEZEKJL-UHFFFAOYSA-N
SMILES
COc1ccc(CN2CCCN(C(=O)Nc3cccnc3)CC2)cc1
Source
ZINC000025065685

Warheads

Urea carbonyl


ADMET Property

Physicochemical Property

Property Value Property Value
Heavy Atom Count 25 Ring Count 3
Heteroatom Count 6 Rotatable Bond Count 4
Hydrogen Bond Acceptor Count 4 Hydrogen Bond Donor Count 1
Topological Polar Surface Area 57.7 Å2 LogP 2.087
LogS -2.816 LogD 2.242


Absorption

Property Value Property Value
Pgp inhibitor 0.079 Pgp substrate 0.343
HIA 0.963 F20 % 0.965
F30 % 0.411 Caco-2 -4.899
MDCK -4.932


Distribution

Property Value Property Value
BBB Penetration 0.794 PPB 68.931
VD 1.247 Fu 0.442


Metabolism

Property Value Property Value
CYP1A2 inhibitor 0.06 CYP1A2 substrate 0.734
CYP2A6 substrate 0.768 CYP2B6 substrate 0.752
CYP2C19 inhibitor 0.458 CYP2C19 substrate 0.82
CYP2C8 substrate 0.835 CYP2C9 inhibitor 0.557
CYP2C9 substrate 0.554 CYP2D6 inhibitor 0.899
CYP2D6 substrate 1.0 CYP2E1 substrate 0.702
CYP3A4 inhibitor 0.853 CYP3A4 substrate 0.948


Excretion

Property Value Property Value
T1/2 0.687 CL 12.345


Toxicity

Property Value Property Value
hERG Blockers 0.814 Hepatotoxicity 0.272
Mutagenicity 0.001 Rat Oral Acute Toxicity 0.79
FDAMDD 0.392 Skin Sensitization 0.971
Carcinogenicity 0.012 Eye Corrosion 0.002
Eye Irritation 0.0 Respiratory Toxicity 0.96


Environmental Toxicity

Property Value Property Value
Bioconcentration Factors 0.494 IGC50 3.358
LC50FM 0.333 LC50DM -4.171


Tox21 Pathway

Property Value Property Value
NR-AR 0.321 NR-AR-LBD 0.196
NR-AhR 0.69 NR-Aromatase 0.027
NR-ER 0.392 NR-ER-LBD 0.33
NR-PPAR-gamma 0.139 SR-ARE 0.822
SR-ATAD5 0.412 SR-HSE 0.132
SR-MMP 0.021 SR-p53 0.07


Similar covalent inhibitors

CI001030

Similarity Score: 0.62

CI001854

Similarity Score: 0.62

CI001272

Similarity Score: 0.60

CI001874

Similarity Score: 0.60

CI001094

Similarity Score: 0.57

CI003400

Similarity Score: 0.54

CI003402

Similarity Score: 0.52

CI003403

Similarity Score: 0.52

CI003404

Similarity Score: 0.52

CI003405

Similarity Score: 0.51

CI003406

Similarity Score: 0.51

CI003407

Similarity Score: 0.51



Similar covalent drugs

No similar covalent drugs found for this compound.