Compound information

Natural Products
ZC1350748
Molecular Formula
C19H21N5O
Molecular Weight
335.174610292 g/mol
Structure
IUPAC Name
4-[(4-cyanophenyl)methyl]-N-(3-pyridyl)-1,4-diazepane-1-carboxamide
InChI
InChI=1S/C19H21N5O/c20-13-16-4-6-17(7-5-16)15-23-9-2-10-24(12-11-23)19(25)22-18-3-1-8-21-14-18/h1,3-8,14H,2,9-12,15H2,(H,22,25)
InChI Key
RFPYYJRJZDNEAG-UHFFFAOYSA-N
SMILES
N#Cc1ccc(CN2CCCN(C(=O)Nc3cccnc3)CC2)cc1
Source
ZINC000048262237

Warheads

Urea carbonyl


ADMET Property

Physicochemical Property

Property Value Property Value
Heavy Atom Count 25 Ring Count 3
Heteroatom Count 6 Rotatable Bond Count 3
Hydrogen Bond Acceptor Count 4 Hydrogen Bond Donor Count 1
Topological Polar Surface Area 72.26 Å2 LogP 1.745
LogS -2.836 LogD 1.89


Absorption

Property Value Property Value
Pgp inhibitor 0.086 Pgp substrate 0.312
HIA 0.966 F20 % 0.983
F30 % 0.704 Caco-2 -4.92
MDCK -5.353


Distribution

Property Value Property Value
BBB Penetration 0.857 PPB 67.694
VD 0.921 Fu 0.58


Metabolism

Property Value Property Value
CYP1A2 inhibitor 0.01 CYP1A2 substrate 0.723
CYP2A6 substrate 0.783 CYP2B6 substrate 0.731
CYP2C19 inhibitor 0.218 CYP2C19 substrate 0.76
CYP2C8 substrate 0.824 CYP2C9 inhibitor 0.617
CYP2C9 substrate 0.168 CYP2D6 inhibitor 0.163
CYP2D6 substrate 0.999 CYP2E1 substrate 0.672
CYP3A4 inhibitor 0.395 CYP3A4 substrate 0.969


Excretion

Property Value Property Value
T1/2 0.822 CL 11.875


Toxicity

Property Value Property Value
hERG Blockers 0.908 Hepatotoxicity 0.846
Mutagenicity 0.001 Rat Oral Acute Toxicity 0.716
FDAMDD 0.742 Skin Sensitization 0.972
Carcinogenicity 0.008 Eye Corrosion 0.001
Eye Irritation 0.004 Respiratory Toxicity 0.483


Environmental Toxicity

Property Value Property Value
Bioconcentration Factors 0.117 IGC50 2.986
LC50FM 0.465 LC50DM -4.258


Tox21 Pathway

Property Value Property Value
NR-AR 0.441 NR-AR-LBD 0.223
NR-AhR 0.299 NR-Aromatase 0.07
NR-ER 0.327 NR-ER-LBD 0.327
NR-PPAR-gamma 0.184 SR-ARE 0.698
SR-ATAD5 0.388 SR-HSE 0.128
SR-MMP 0.028 SR-p53 0.091


Similar covalent inhibitors

CI001030

Similarity Score: 0.55

CI001854

Similarity Score: 0.55

CI001272

Similarity Score: 0.53

CI001874

Similarity Score: 0.53

CI001094

Similarity Score: 0.51



Similar covalent drugs

No similar covalent drugs found for this compound.