Compound information

Natural Products
ZC2326097
Molecular Formula
C20H22N6OS
Molecular Weight
394.157580324 g/mol
Structure
IUPAC Name
4-(2-methyl-4-pyridyl)-N-(3-phenyl-1,2,4-thiadiazol-5-yl)-1,4-diazepane-1-carboxamide
InChI
InChI=1S/C20H22N6OS/c1-15-14-17(8-9-21-15)25-10-5-11-26(13-12-25)20(27)23-19-22-18(24-28-19)16-6-3-2-4-7-16/h2-4,6-9,14H,5,10-13H2,1H3,(H,22,23,24,27)
InChI Key
UETXAEDYCAHCOG-UHFFFAOYSA-N
SMILES
Cc1cc(N2CCCN(C(=O)Nc3nc(-c4ccccc4)ns3)CC2)ccn1
Source
ZINC000020992437

Warheads

Urea carbonyl


ADMET Property

Physicochemical Property

Property Value Property Value
Heavy Atom Count 28 Ring Count 4
Heteroatom Count 8 Rotatable Bond Count 3
Hydrogen Bond Acceptor Count 6 Hydrogen Bond Donor Count 1
Topological Polar Surface Area 74.25 Å2 LogP 3.719
LogS -4.706 LogD 4.037


Absorption

Property Value Property Value
Pgp inhibitor 0.151 Pgp substrate 0.938
HIA 0.97 F20 % 0.992
F30 % 0.937 Caco-2 -4.554
MDCK -5.189


Distribution

Property Value Property Value
BBB Penetration 0.328 PPB 95.775
VD 1.078 Fu 1.63


Metabolism

Property Value Property Value
CYP1A2 inhibitor 0.986 CYP1A2 substrate 0.797
CYP2A6 substrate 0.285 CYP2B6 substrate 0.739
CYP2C19 inhibitor 0.938 CYP2C19 substrate 0.788
CYP2C8 substrate 0.72 CYP2C9 inhibitor 0.975
CYP2C9 substrate 0.423 CYP2D6 inhibitor 0.059
CYP2D6 substrate 0.973 CYP2E1 substrate 0.344
CYP3A4 inhibitor 0.772 CYP3A4 substrate 0.998


Excretion

Property Value Property Value
T1/2 0.574 CL 4.442


Toxicity

Property Value Property Value
hERG Blockers 0.602 Hepatotoxicity 0.771
Mutagenicity 0.023 Rat Oral Acute Toxicity 0.138
FDAMDD 0.282 Skin Sensitization 0.77
Carcinogenicity 0.547 Eye Corrosion 0.003
Eye Irritation 0.002 Respiratory Toxicity 0.992


Environmental Toxicity

Property Value Property Value
Bioconcentration Factors 0.418 IGC50 3.197
LC50FM -1.886 LC50DM -5.654


Tox21 Pathway

Property Value Property Value
NR-AR 0.758 NR-AR-LBD 0.316
NR-AhR 0.956 NR-Aromatase 0.031
NR-ER 0.751 NR-ER-LBD 0.345
NR-PPAR-gamma 0.647 SR-ARE 0.898
SR-ATAD5 0.876 SR-HSE 0.151
SR-MMP 0.603 SR-p53 0.503


Similar covalent inhibitors

CI000900

Similarity Score: 0.54

CI000692

Similarity Score: 0.52

CI000678

Similarity Score: 0.51

CI000681

Similarity Score: 0.51

CI000682

Similarity Score: 0.51



Similar covalent drugs

No similar covalent drugs found for this compound.