Compound information

Natural Products
ZC1252648
Molecular Formula
C18H22N4O
Molecular Weight
310.179361324 g/mol
Structure
IUPAC Name
4-benzyl-N-(3-pyridyl)-1,4-diazepane-1-carboxamide
InChI
InChI=1S/C18H22N4O/c23-18(20-17-8-4-9-19-14-17)22-11-5-10-21(12-13-22)15-16-6-2-1-3-7-16/h1-4,6-9,14H,5,10-13,15H2,(H,20,23)
InChI Key
DOTAUCHUCBDFGH-UHFFFAOYSA-N
SMILES
O=C(Nc1cccnc1)N1CCCN(Cc2ccccc2)CC1
Source
ZINC000044890943

Warheads

Urea carbonyl


ADMET Property

Physicochemical Property

Property Value Property Value
Heavy Atom Count 23 Ring Count 3
Heteroatom Count 5 Rotatable Bond Count 3
Hydrogen Bond Acceptor Count 3 Hydrogen Bond Donor Count 1
Topological Polar Surface Area 48.47 Å2 LogP 2.05
LogS -2.556 LogD 2.245


Absorption

Property Value Property Value
Pgp inhibitor 0.052 Pgp substrate 0.346
HIA 0.954 F20 % 0.922
F30 % 0.343 Caco-2 -4.893
MDCK -4.957


Distribution

Property Value Property Value
BBB Penetration 0.846 PPB 62.407
VD 1.19 Fu 0.679


Metabolism

Property Value Property Value
CYP1A2 inhibitor 0.075 CYP1A2 substrate 0.726
CYP2A6 substrate 0.857 CYP2B6 substrate 0.8
CYP2C19 inhibitor 0.647 CYP2C19 substrate 0.733
CYP2C8 substrate 0.76 CYP2C9 inhibitor 0.674
CYP2C9 substrate 0.223 CYP2D6 inhibitor 0.932
CYP2D6 substrate 0.999 CYP2E1 substrate 0.703
CYP3A4 inhibitor 0.265 CYP3A4 substrate 0.957


Excretion

Property Value Property Value
T1/2 0.836 CL 12.37


Toxicity

Property Value Property Value
hERG Blockers 0.604 Hepatotoxicity 0.239
Mutagenicity 0.0 Rat Oral Acute Toxicity 0.783
FDAMDD 0.38 Skin Sensitization 0.973
Carcinogenicity 0.008 Eye Corrosion 0.001
Eye Irritation 0.007 Respiratory Toxicity 0.965


Environmental Toxicity

Property Value Property Value
Bioconcentration Factors 0.245 IGC50 3.388
LC50FM 2.226 LC50DM -2.512


Tox21 Pathway

Property Value Property Value
NR-AR 0.387 NR-AR-LBD 0.192
NR-AhR 0.654 NR-Aromatase 0.021
NR-ER 0.358 NR-ER-LBD 0.306
NR-PPAR-gamma 0.155 SR-ARE 0.825
SR-ATAD5 0.381 SR-HSE 0.175
SR-MMP 0.02 SR-p53 0.045


Similar covalent inhibitors

CI001030

Similarity Score: 0.63

CI001272

Similarity Score: 0.61

CI001854

Similarity Score: 0.61

CI001874

Similarity Score: 0.61

CI001094

Similarity Score: 0.58

CI003400

Similarity Score: 0.54

CI003402

Similarity Score: 0.52

CI003403

Similarity Score: 0.52

CI003404

Similarity Score: 0.52

CI000512

Similarity Score: 0.51

CI000620

Similarity Score: 0.51

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.