Compound information

Natural Products
ZC3407026
Molecular Formula
C32H33ClN8O2
Molecular Weight
596.241499976 g/mol
Structure
IUPAC Name
N-(2-chloro-6-methyl-phenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-6-[2-(prop-2-enoylamino)phenyl]imino-1H-pyrimidine-5-carboxamide
InChI
InChI=1S/C32H33ClN8O2/c1-4-28(42)36-26-10-5-6-11-27(26)37-30-24(31(43)38-29-21(2)8-7-9-25(29)33)20-34-32(39-30)35-22-12-14-23(15-13-22)41-18-16-40(3)17-19-41/h4-15,20H,1,16-19H2,2-3H3,(H,36,42)(H,38,43)(H2,34,35,37,39)
InChI Key
HLRQYOGLZWIOPA-UHFFFAOYSA-N
SMILES
C=CC(=O)Nc1ccccc1N=c1[nH]c(Nc2ccc(N3CCN(C)CC3)cc2)ncc1C(=O)Nc1c(C)cccc1Cl
Source
ZINC001857576738

Warheads

Acrylamide


ADMET Property

Physicochemical Property

Property Value Property Value
Heavy Atom Count 43 Ring Count 5
Heteroatom Count 11 Rotatable Bond Count 8
Hydrogen Bond Acceptor Count 7 Hydrogen Bond Donor Count 4
Topological Polar Surface Area 117.75 Å2 LogP 4.241
LogS -5.73 LogD 3.565


Absorption

Property Value Property Value
Pgp inhibitor 0.141 Pgp substrate 0.236
HIA 0.951 F20 % 0.933
F30 % 0.622 Caco-2 -5.123
MDCK -5.218


Distribution

Property Value Property Value
BBB Penetration 0.02 PPB 96.913
VD 1.422 Fu 1.933


Metabolism

Property Value Property Value
CYP1A2 inhibitor 0.04 CYP1A2 substrate 0.705
CYP2A6 substrate 0.316 CYP2B6 substrate 0.567
CYP2C19 inhibitor 0.449 CYP2C19 substrate 0.853
CYP2C8 substrate 0.955 CYP2C9 inhibitor 0.177
CYP2C9 substrate 0.834 CYP2D6 inhibitor 0.257
CYP2D6 substrate 0.945 CYP2E1 substrate 0.4
CYP3A4 inhibitor 0.374 CYP3A4 substrate 0.988


Excretion

Property Value Property Value
T1/2 0.339 CL 2.574


Toxicity

Property Value Property Value
hERG Blockers 0.695 Hepatotoxicity 0.996
Mutagenicity 0.009 Rat Oral Acute Toxicity 0.407
FDAMDD 0.575 Skin Sensitization 0.81
Carcinogenicity 0.072 Eye Corrosion 0.003
Eye Irritation 0.0 Respiratory Toxicity 0.804


Environmental Toxicity

Property Value Property Value
Bioconcentration Factors 0.543 IGC50 4.735
LC50FM -5.758 LC50DM -4.273


Tox21 Pathway

Property Value Property Value
NR-AR 0.391 NR-AR-LBD 0.642
NR-AhR 0.971 NR-Aromatase 0.32
NR-ER 0.68 NR-ER-LBD 0.634
NR-PPAR-gamma 0.926 SR-ARE 0.953
SR-ATAD5 0.934 SR-HSE 0.67
SR-MMP 0.967 SR-p53 0.947


Similar covalent inhibitors

CI004533

Similarity Score: 0.67

CI004549

Similarity Score: 0.63

CI004544

Similarity Score: 0.61

CI004548

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CI004542

Similarity Score: 0.59

CI004534

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CI004535

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CI004543

Similarity Score: 0.56

CI004545

Similarity Score: 0.56

CI004547

Similarity Score: 0.56

CI004551

Similarity Score: 0.56

CI004550

Similarity Score: 0.55

CI004552

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CI004536

Similarity Score: 0.54

CI004537

Similarity Score: 0.52

CI004524

Similarity Score: 0.51

CI004531

Similarity Score: 0.51

CI004539

Similarity Score: 0.51

CI004589

Similarity Score: 0.51

CI001928

Similarity Score: 0.51



Similar covalent drugs

No similar covalent drugs found for this compound.