Compound information

Natural Products
ZC2298858
Molecular Formula
C21H21N5OS
Molecular Weight
391.146681292 g/mol
Structure
IUPAC Name
N-(9H-fluoren-2-yl)-4-(3-methyl-1,2,4-thiadiazol-5-yl)piperazine-1-carboxamide
InChI
InChI=1S/C21H21N5OS/c1-14-22-21(28-24-14)26-10-8-25(9-11-26)20(27)23-17-6-7-19-16(13-17)12-15-4-2-3-5-18(15)19/h2-7,13H,8-12H2,1H3,(H,23,27)
InChI Key
JRPUFADZBJJWJA-UHFFFAOYSA-N
SMILES
Cc1nsc(N2CCN(C(=O)Nc3ccc4c(c3)Cc3ccccc3-4)CC2)n1
Source
ZINC000079019485

Warheads

Urea carbonyl


ADMET Property

Physicochemical Property

Property Value Property Value
Heavy Atom Count 28 Ring Count 5
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 4.134
LogS -5.351 LogD 3.705


Absorption

Property Value Property Value
Pgp inhibitor 0.24 Pgp substrate 0.99
HIA 0.965 F20 % 0.988
F30 % 0.977 Caco-2 -4.752
MDCK -5.057


Distribution

Property Value Property Value
BBB Penetration 0.025 PPB 97.831
VD 1.669 Fu 1.721


Metabolism

Property Value Property Value
CYP1A2 inhibitor 0.986 CYP1A2 substrate 0.797
CYP2A6 substrate 0.346 CYP2B6 substrate 0.713
CYP2C19 inhibitor 0.879 CYP2C19 substrate 0.84
CYP2C8 substrate 0.816 CYP2C9 inhibitor 0.933
CYP2C9 substrate 1.0 CYP2D6 inhibitor 0.037
CYP2D6 substrate 0.978 CYP2E1 substrate 0.222
CYP3A4 inhibitor 0.157 CYP3A4 substrate 1.0


Excretion

Property Value Property Value
T1/2 0.149 CL 2.95


Toxicity

Property Value Property Value
hERG Blockers 0.767 Hepatotoxicity 0.968
Mutagenicity 0.038 Rat Oral Acute Toxicity 0.411
FDAMDD 0.769 Skin Sensitization 0.392
Carcinogenicity 0.985 Eye Corrosion 0.002
Eye Irritation 0.0 Respiratory Toxicity 0.977


Environmental Toxicity

Property Value Property Value
Bioconcentration Factors 0.635 IGC50 3.79
LC50FM -5.255 LC50DM -8.393


Tox21 Pathway

Property Value Property Value
NR-AR 0.724 NR-AR-LBD 0.34
NR-AhR 0.81 NR-Aromatase 0.042
NR-ER 0.732 NR-ER-LBD 0.407
NR-PPAR-gamma 0.817 SR-ARE 0.904
SR-ATAD5 0.813 SR-HSE 0.085
SR-MMP 0.2 SR-p53 0.658


Similar covalent inhibitors

CI000678

Similarity Score: 0.54

CI000681

Similarity Score: 0.54

CI000685

Similarity Score: 0.52

CI000695

Similarity Score: 0.52

CI000166

Similarity Score: 0.51



Similar covalent drugs

No similar covalent drugs found for this compound.