Compound information

Natural Products
ZC3407595
Molecular Formula
C31H28ClN7O2
Molecular Weight
565.199300816 g/mol
Structure
IUPAC Name
N-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]-3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide
InChI
InChI=1S/C31H28ClN7O2/c1-39(2)15-7-14-28(40)35-21-9-5-8-20(16-21)30(41)36-22-10-6-11-23(17-22)37-31-34-19-26(32)29(38-31)25-18-33-27-13-4-3-12-24(25)27/h3-14,16-19,33H,15H2,1-2H3,(H,35,40)(H,36,41)(H,34,37,38)/b14-7+
InChI Key
FONRCZUZCHXWBD-VGOFMYFVSA-N
SMILES
CN(C)C/C=C/C(=O)Nc1cccc(C(=O)Nc2cccc(Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)c2)c1
Source
ZINC000214463223

Warheads

Acrylamide


ADMET Property

Physicochemical Property

Property Value Property Value
Heavy Atom Count 41 Ring Count 5
Heteroatom Count 10 Rotatable Bond Count 9
Hydrogen Bond Acceptor Count 6 Hydrogen Bond Donor Count 4
Topological Polar Surface Area 115.04 Å2 LogP 5.025
LogS -6.36 LogD 4.231


Absorption

Property Value Property Value
Pgp inhibitor 0.073 Pgp substrate 0.237
HIA 0.965 F20 % 0.956
F30 % 0.272 Caco-2 -5.157
MDCK -5.721


Distribution

Property Value Property Value
BBB Penetration 0.001 PPB 98.122
VD 1.24 Fu 1.914


Metabolism

Property Value Property Value
CYP1A2 inhibitor 0.999 CYP1A2 substrate 0.758
CYP2A6 substrate 0.251 CYP2B6 substrate 0.656
CYP2C19 inhibitor 0.221 CYP2C19 substrate 0.858
CYP2C8 substrate 0.919 CYP2C9 inhibitor 0.138
CYP2C9 substrate 0.441 CYP2D6 inhibitor 0.893
CYP2D6 substrate 0.945 CYP2E1 substrate 0.246
CYP3A4 inhibitor 0.892 CYP3A4 substrate 0.994


Excretion

Property Value Property Value
T1/2 0.386 CL 4.714


Toxicity

Property Value Property Value
hERG Blockers 0.181 Hepatotoxicity 0.971
Mutagenicity 0.084 Rat Oral Acute Toxicity 0.006
FDAMDD 0.942 Skin Sensitization 0.546
Carcinogenicity 0.056 Eye Corrosion 0.003
Eye Irritation 0.0 Respiratory Toxicity 0.944


Environmental Toxicity

Property Value Property Value
Bioconcentration Factors 0.705 IGC50 4.886
LC50FM -5.11 LC50DM 1.669


Tox21 Pathway

Property Value Property Value
NR-AR 0.278 NR-AR-LBD 0.518
NR-AhR 0.994 NR-Aromatase 0.801
NR-ER 0.822 NR-ER-LBD 0.68
NR-PPAR-gamma 0.944 SR-ARE 0.956
SR-ATAD5 0.851 SR-HSE 0.826
SR-MMP 0.956 SR-p53 0.951


Similar covalent inhibitors

CI004519

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CI001449

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CI001444

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CI004521

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CI004560

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CI007034

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CI004522

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CI004579

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CI007030

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CI007035

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CI007038

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CI007047

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CI007048

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CI004568

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CI007040

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CI004520

Similarity Score: 0.56

CI007036

Similarity Score: 0.56

CI001446

Similarity Score: 0.56

CI001445

Similarity Score: 0.53



Similar covalent drugs

No similar covalent drugs found for this compound.