Compound information

Natural Products
ZC697698
Molecular Formula
C15H19N3O3S2
Molecular Weight
353.086783468 g/mol
Structure
IUPAC Name
N-[(4-pyrrolidin-1-ylsulfonylphenyl)carbamothioyl]cyclopropanecarboxamide
InChI
InChI=1S/C15H19N3O3S2/c19-14(11-3-4-11)17-15(22)16-12-5-7-13(8-6-12)23(20,21)18-9-1-2-10-18/h5-8,11H,1-4,9-10H2,(H2,16,17,19,22)
InChI Key
VGTHCLKUKSPMSF-UHFFFAOYSA-N
SMILES
O=C(NC(=S)Nc1ccc(S(=O)(=O)N2CCCC2)cc1)C1CC1
Source
ZINC000000676435

Warheads

Cyclopropane


ADMET Property

Physicochemical Property

Property Value Property Value
Heavy Atom Count 23 Ring Count 3
Heteroatom Count 8 Rotatable Bond Count 4
Hydrogen Bond Acceptor Count 4 Hydrogen Bond Donor Count 2
Topological Polar Surface Area 78.51 Å2 LogP 2.015
LogS -3.908 LogD 2.269


Absorption

Property Value Property Value
Pgp inhibitor 0.015 Pgp substrate 0.043
HIA 0.97 F20 % 0.994
F30 % 0.764 Caco-2 -4.794
MDCK -5.219


Distribution

Property Value Property Value
BBB Penetration 0.04 PPB 96.471
VD 0.564 Fu 0.788


Metabolism

Property Value Property Value
CYP1A2 inhibitor 0.029 CYP1A2 substrate 0.534
CYP2A6 substrate 0.408 CYP2B6 substrate 0.501
CYP2C19 inhibitor 0.673 CYP2C19 substrate 0.782
CYP2C8 substrate 0.692 CYP2C9 inhibitor 0.572
CYP2C9 substrate 0.971 CYP2D6 inhibitor 0.009
CYP2D6 substrate 0.733 CYP2E1 substrate 0.336
CYP3A4 inhibitor 0.01 CYP3A4 substrate 0.935


Excretion

Property Value Property Value
T1/2 0.199 CL 4.568


Toxicity

Property Value Property Value
hERG Blockers 0.143 Hepatotoxicity 0.444
Mutagenicity 0.005 Rat Oral Acute Toxicity 0.785
FDAMDD 0.199 Skin Sensitization 0.015
Carcinogenicity 0.467 Eye Corrosion 0.001
Eye Irritation 0.0 Respiratory Toxicity 0.756


Environmental Toxicity

Property Value Property Value
Bioconcentration Factors 0.239 IGC50 2.941
LC50FM -0.013 LC50DM 3.661


Tox21 Pathway

Property Value Property Value
NR-AR 0.073 NR-AR-LBD 0.248
NR-AhR 0.075 NR-Aromatase 0.291
NR-ER 0.263 NR-ER-LBD 0.324
NR-PPAR-gamma 0.702 SR-ARE 0.113
SR-ATAD5 0.43 SR-HSE 0.296
SR-MMP 0.068 SR-p53 0.051


Similar covalent inhibitors

CI000798

Similarity Score: 0.54

CI001102

Similarity Score: 0.52

CI001180

Similarity Score: 0.52



Similar covalent drugs

No similar covalent drugs found for this compound.