Compound information

Natural Products
ZC1309886
Molecular Formula
C26H32N8O3
Molecular Weight
504.259736884 g/mol
Structure
IUPAC Name
4-amino-N-[4-[2-(dimethylamino)-2-oxo-ethyl]-2,3-dimethyl-phenyl]-1-[(3R)-1-prop-2-enoyl-3-piperidyl]pyrazolo[3,4-d]pyrimidine-3-carboxamide
InChI
InChI=1S/C26H32N8O3/c1-6-20(35)33-11-7-8-18(13-33)34-25-22(24(27)28-14-29-25)23(31-34)26(37)30-19-10-9-17(15(2)16(19)3)12-21(36)32(4)5/h6,9-10,14,18H,1,7-8,11-13H2,2-5H3,(H,30,37)(H2,27,28,29)/t18-/m1/s1
InChI Key
JCCIICHPRAAMGK-GOSISDBHSA-N
SMILES
C=CC(=O)N1CCC[C@@H](n2nc(C(=O)Nc3ccc(CC(=O)N(C)C)c(C)c3C)c3c(N)ncnc32)C1
Source
ZINC001772572783

Warheads

Acrylamide


ADMET Property

Physicochemical Property

Property Value Property Value
Heavy Atom Count 37 Ring Count 4
Heteroatom Count 11 Rotatable Bond Count 6
Hydrogen Bond Acceptor Count 8 Hydrogen Bond Donor Count 2
Topological Polar Surface Area 139.34 Å2 LogP 1.687
LogS -2.945 LogD 2.234


Absorption

Property Value Property Value
Pgp inhibitor 0.991 Pgp substrate 0.999
HIA 0.964 F20 % 0.916
F30 % 0.618 Caco-2 -5.485
MDCK -5.248


Distribution

Property Value Property Value
BBB Penetration 0.548 PPB 88.814
VD 0.672 Fu 0.637


Metabolism

Property Value Property Value
CYP1A2 inhibitor 0.007 CYP1A2 substrate 0.58
CYP2A6 substrate 0.216 CYP2B6 substrate 0.249
CYP2C19 inhibitor 0.123 CYP2C19 substrate 0.509
CYP2C8 substrate 0.434 CYP2C9 inhibitor 0.143
CYP2C9 substrate 1.0 CYP2D6 inhibitor 0.05
CYP2D6 substrate 0.829 CYP2E1 substrate 0.259
CYP3A4 inhibitor 0.225 CYP3A4 substrate 1.0


Excretion

Property Value Property Value
T1/2 0.403 CL 5.34


Toxicity

Property Value Property Value
hERG Blockers 0.029 Hepatotoxicity 0.894
Mutagenicity 0.472 Rat Oral Acute Toxicity 0.086
FDAMDD 0.98 Skin Sensitization 0.0
Carcinogenicity 0.988 Eye Corrosion 0.004
Eye Irritation 0.006 Respiratory Toxicity 0.577


Environmental Toxicity

Property Value Property Value
Bioconcentration Factors 0.302 IGC50 3.695
LC50FM -14.648 LC50DM 1.034


Tox21 Pathway

Property Value Property Value
NR-AR 0.161 NR-AR-LBD 0.795
NR-AhR 0.602 NR-Aromatase 0.026
NR-ER 0.556 NR-ER-LBD 0.331
NR-PPAR-gamma 0.828 SR-ARE 0.749
SR-ATAD5 0.787 SR-HSE 0.094
SR-MMP 0.012 SR-p53 0.757


Similar covalent inhibitors

CI004032

Similarity Score: 0.56

CI008336

Similarity Score: 0.55

CI004108

Similarity Score: 0.54

CI004113

Similarity Score: 0.53

CI003729

Similarity Score: 0.53

CI003745

Similarity Score: 0.52

CI003829

Similarity Score: 0.52

CI003845

Similarity Score: 0.52

CI003874

Similarity Score: 0.52

CI003866

Similarity Score: 0.51



Similar covalent drugs

No similar covalent drugs found for this compound.