Compound information

Natural Products
ZC1247618
Molecular Formula
C15H19N5OS
Molecular Weight
317.131031228 g/mol
Structure
IUPAC Name
4-(3-methyl-1,2,4-thiadiazol-5-yl)-N-phenyl-1,4-diazepane-1-carboxamide
InChI
InChI=1S/C15H19N5OS/c1-12-16-15(22-18-12)20-9-5-8-19(10-11-20)14(21)17-13-6-3-2-4-7-13/h2-4,6-7H,5,8-11H2,1H3,(H,17,21)
InChI Key
MTLNDHXXDYMARD-UHFFFAOYSA-N
SMILES
Cc1nsc(N2CCCN(C(=O)Nc3ccccc3)CC2)n1
Source
ZINC000080627459

Warheads

Urea carbonyl


ADMET Property

Physicochemical Property

Property Value Property Value
Heavy Atom Count 22 Ring Count 3
Heteroatom Count 7 Rotatable Bond Count 2
Hydrogen Bond Acceptor Count 5 Hydrogen Bond Donor Count 1
Topological Polar Surface Area 61.36 Å2 LogP 2.683
LogS -3.688 LogD 2.568


Absorption

Property Value Property Value
Pgp inhibitor 0.036 Pgp substrate 0.053
HIA 0.967 F20 % 0.992
F30 % 0.943 Caco-2 -4.64
MDCK -4.782


Distribution

Property Value Property Value
BBB Penetration 0.649 PPB 94.744
VD 0.703 Fu 1.45


Metabolism

Property Value Property Value
CYP1A2 inhibitor 0.962 CYP1A2 substrate 0.743
CYP2A6 substrate 0.672 CYP2B6 substrate 0.683
CYP2C19 inhibitor 0.934 CYP2C19 substrate 0.777
CYP2C8 substrate 0.742 CYP2C9 inhibitor 0.22
CYP2C9 substrate 0.931 CYP2D6 inhibitor 0.044
CYP2D6 substrate 0.992 CYP2E1 substrate 0.502
CYP3A4 inhibitor 0.02 CYP3A4 substrate 0.998


Excretion

Property Value Property Value
T1/2 0.595 CL 4.436


Toxicity

Property Value Property Value
hERG Blockers 0.739 Hepatotoxicity 0.65
Mutagenicity 0.02 Rat Oral Acute Toxicity 0.351
FDAMDD 0.42 Skin Sensitization 0.36
Carcinogenicity 0.925 Eye Corrosion 0.002
Eye Irritation 0.007 Respiratory Toxicity 0.95


Environmental Toxicity

Property Value Property Value
Bioconcentration Factors 0.394 IGC50 2.571
LC50FM 1.242 LC50DM -5.01


Tox21 Pathway

Property Value Property Value
NR-AR 0.214 NR-AR-LBD 0.203
NR-AhR 0.701 NR-Aromatase 0.026
NR-ER 0.531 NR-ER-LBD 0.28
NR-PPAR-gamma 0.337 SR-ARE 0.801
SR-ATAD5 0.703 SR-HSE 0.081
SR-MMP 0.017 SR-p53 0.045


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CI000900

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CI000683

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Similar covalent drugs

No similar covalent drugs found for this compound.