Compound information

Natural Products
ZC1449668
Molecular Formula
C20H23N5O2
Molecular Weight
365.185174976 g/mol
Structure
IUPAC Name
N-(1H-indazol-5-yl)-4-[(3-methoxyphenyl)methyl]piperazine-1-carboxamide
InChI
InChI=1S/C20H23N5O2/c1-27-18-4-2-3-15(11-18)14-24-7-9-25(10-8-24)20(26)22-17-5-6-19-16(12-17)13-21-23-19/h2-6,11-13H,7-10,14H2,1H3,(H,21,23)(H,22,26)
InChI Key
CTGKPPULCVNYDI-UHFFFAOYSA-N
SMILES
COc1cccc(CN2CCN(C(=O)Nc3ccc4[nH]ncc4c3)CC2)c1
Source
ZINC000299797849

Warheads

Urea carbonyl


ADMET Property

Physicochemical Property

Property Value Property Value
Heavy Atom Count 27 Ring Count 4
Heteroatom Count 7 Rotatable Bond Count 4
Hydrogen Bond Acceptor Count 4 Hydrogen Bond Donor Count 2
Topological Polar Surface Area 73.49 Å2 LogP 2.748
LogS -3.827 LogD 3.287


Absorption

Property Value Property Value
Pgp inhibitor 0.839 Pgp substrate 0.962
HIA 0.955 F20 % 0.925
F30 % 0.347 Caco-2 -5.124
MDCK -5.384


Distribution

Property Value Property Value
BBB Penetration 0.554 PPB 86.739
VD 1.449 Fu 0.852


Metabolism

Property Value Property Value
CYP1A2 inhibitor 0.082 CYP1A2 substrate 0.802
CYP2A6 substrate 0.55 CYP2B6 substrate 0.608
CYP2C19 inhibitor 0.927 CYP2C19 substrate 0.913
CYP2C8 substrate 0.856 CYP2C9 inhibitor 0.487
CYP2C9 substrate 0.025 CYP2D6 inhibitor 0.959
CYP2D6 substrate 0.988 CYP2E1 substrate 0.728
CYP3A4 inhibitor 0.918 CYP3A4 substrate 0.98


Excretion

Property Value Property Value
T1/2 0.776 CL 9.921


Toxicity

Property Value Property Value
hERG Blockers 0.543 Hepatotoxicity 0.684
Mutagenicity 0.007 Rat Oral Acute Toxicity 0.575
FDAMDD 0.827 Skin Sensitization 0.974
Carcinogenicity 0.585 Eye Corrosion 0.005
Eye Irritation 0.0 Respiratory Toxicity 0.98


Environmental Toxicity

Property Value Property Value
Bioconcentration Factors 0.708 IGC50 3.07
LC50FM -9.197 LC50DM -6.939


Tox21 Pathway

Property Value Property Value
NR-AR 0.285 NR-AR-LBD 0.257
NR-AhR 0.893 NR-Aromatase 0.038
NR-ER 0.453 NR-ER-LBD 0.315
NR-PPAR-gamma 0.202 SR-ARE 0.871
SR-ATAD5 0.56 SR-HSE 0.146
SR-MMP 0.029 SR-p53 0.112


Similar covalent inhibitors

CI001011

Similarity Score: 0.53

CI001016

Similarity Score: 0.52

CI001017

Similarity Score: 0.51



Similar covalent drugs

No similar covalent drugs found for this compound.