Compound information

Natural Products
ZC847325
Molecular Formula
C17H21N3O
Molecular Weight
283.168462292 g/mol
Structure
IUPAC Name
4-(2-naphthylmethyl)-1,4-diazepane-1-carboxamide
InChI
InChI=1S/C17H21N3O/c18-17(21)20-9-3-8-19(10-11-20)13-14-6-7-15-4-1-2-5-16(15)12-14/h1-2,4-7,12H,3,8-11,13H2,(H2,18,21)
InChI Key
VCONNKLOLHCFNO-UHFFFAOYSA-N
SMILES
NC(=O)N1CCCN(Cc2ccc3ccccc3c2)CC1
Source
ZINC000171884011

Warheads

Urea carbonyl


ADMET Property

Physicochemical Property

Property Value Property Value
Heavy Atom Count 21 Ring Count 3
Heteroatom Count 4 Rotatable Bond Count 2
Hydrogen Bond Acceptor Count 2 Hydrogen Bond Donor Count 1
Topological Polar Surface Area 49.57 Å2 LogP 2.254
LogS -2.761 LogD 2.011


Absorption

Property Value Property Value
Pgp inhibitor 0.15 Pgp substrate 0.628
HIA 0.962 F20 % 0.883
F30 % 0.313 Caco-2 -4.64
MDCK -4.824


Distribution

Property Value Property Value
BBB Penetration 0.995 PPB 87.601
VD 2.776 Fu 0.275


Metabolism

Property Value Property Value
CYP1A2 inhibitor 0.001 CYP1A2 substrate 0.773
CYP2A6 substrate 0.843 CYP2B6 substrate 0.798
CYP2C19 inhibitor 0.285 CYP2C19 substrate 0.798
CYP2C8 substrate 0.791 CYP2C9 inhibitor 0.053
CYP2C9 substrate 0.398 CYP2D6 inhibitor 0.8
CYP2D6 substrate 0.998 CYP2E1 substrate 0.841
CYP3A4 inhibitor 0.015 CYP3A4 substrate 0.953


Excretion

Property Value Property Value
T1/2 0.07 CL 9.213


Toxicity

Property Value Property Value
hERG Blockers 0.45 Hepatotoxicity 0.421
Mutagenicity 0.202 Rat Oral Acute Toxicity 0.699
FDAMDD 0.256 Skin Sensitization 0.793
Carcinogenicity 0.233 Eye Corrosion 0.003
Eye Irritation 0.016 Respiratory Toxicity 0.898


Environmental Toxicity

Property Value Property Value
Bioconcentration Factors 0.291 IGC50 3.79
LC50FM 0.949 LC50DM -3.138


Tox21 Pathway

Property Value Property Value
NR-AR 0.496 NR-AR-LBD 0.21
NR-AhR 0.399 NR-Aromatase 0.016
NR-ER 0.343 NR-ER-LBD 0.353
NR-PPAR-gamma 0.173 SR-ARE 0.821
SR-ATAD5 0.306 SR-HSE 0.191
SR-MMP 0.008 SR-p53 0.06


Similar covalent inhibitors

CI003467

Similarity Score: 0.57

CI003471

Similarity Score: 0.55

CI003468

Similarity Score: 0.54

CI003470

Similarity Score: 0.54

CI003469

Similarity Score: 0.51



Similar covalent drugs

No similar covalent drugs found for this compound.