Compound information

Natural Products
ZC719310
Molecular Formula
C21H29N7O2S
Molecular Weight
443.210344168 g/mol
Structure
IUPAC Name
4-[2-[4-(3-methyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]acetyl]-N-phenyl-piperazine-1-carboxamide
InChI
InChI=1S/C21H29N7O2S/c1-17-22-21(31-24-17)28-9-5-8-25(10-11-28)16-19(29)26-12-14-27(15-13-26)20(30)23-18-6-3-2-4-7-18/h2-4,6-7H,5,8-16H2,1H3,(H,23,30)
InChI Key
NFXCIAOCCNHPBL-UHFFFAOYSA-N
SMILES
Cc1nsc(N2CCCN(CC(=O)N3CCN(C(=O)Nc4ccccc4)CC3)CC2)n1
Source
ZINC000078950461

Warheads

Urea carbonyl


ADMET Property

Physicochemical Property

Property Value Property Value
Heavy Atom Count 31 Ring Count 4
Heteroatom Count 10 Rotatable Bond Count 4
Hydrogen Bond Acceptor Count 7 Hydrogen Bond Donor Count 1
Topological Polar Surface Area 84.91 Å2 LogP 2.029
LogS -3.131 LogD 2.201


Absorption

Property Value Property Value
Pgp inhibitor 0.063 Pgp substrate 0.999
HIA 0.961 F20 % 0.277
F30 % 0.154 Caco-2 -4.995
MDCK -5.162


Distribution

Property Value Property Value
BBB Penetration 0.881 PPB 82.407
VD 0.748 Fu 0.923


Metabolism

Property Value Property Value
CYP1A2 inhibitor 0.049 CYP1A2 substrate 0.62
CYP2A6 substrate 0.66 CYP2B6 substrate 0.702
CYP2C19 inhibitor 0.888 CYP2C19 substrate 0.639
CYP2C8 substrate 0.733 CYP2C9 inhibitor 0.351
CYP2C9 substrate 0.277 CYP2D6 inhibitor 0.054
CYP2D6 substrate 0.985 CYP2E1 substrate 0.256
CYP3A4 inhibitor 0.023 CYP3A4 substrate 0.998


Excretion

Property Value Property Value
T1/2 0.726 CL 4.631


Toxicity

Property Value Property Value
hERG Blockers 0.118 Hepatotoxicity 0.564
Mutagenicity 0.582 Rat Oral Acute Toxicity 0.893
FDAMDD 0.655 Skin Sensitization 0.085
Carcinogenicity 0.442 Eye Corrosion 0.004
Eye Irritation 0.001 Respiratory Toxicity 0.377


Environmental Toxicity

Property Value Property Value
Bioconcentration Factors 0.009 IGC50 2.214
LC50FM -11.598 LC50DM -11.486


Tox21 Pathway

Property Value Property Value
NR-AR 0.453 NR-AR-LBD 0.214
NR-AhR 0.548 NR-Aromatase 0.01
NR-ER 0.309 NR-ER-LBD 0.288
NR-PPAR-gamma 0.134 SR-ARE 0.761
SR-ATAD5 0.424 SR-HSE 0.084
SR-MMP 0.008 SR-p53 0.089


Similar covalent inhibitors

CI000166

Similarity Score: 0.57

CI000685

Similarity Score: 0.57

CI000681

Similarity Score: 0.55

CI000695

Similarity Score: 0.55

CI000678

Similarity Score: 0.52

CI000686

Similarity Score: 0.52

CI000687

Similarity Score: 0.52

CI000694

Similarity Score: 0.52

CI000693

Similarity Score: 0.51



Similar covalent drugs

No similar covalent drugs found for this compound.