Compound information

Natural Products
ZC3565613
Molecular Formula
C28H31FN6O2
Molecular Weight
502.249252452 g/mol
Structure
IUPAC Name
N-[2-[2-(dimethylamino)ethyl-methyl-amino]-5-[[5-(4-fluorophenyl)-1H-indazol-3-yl]amino]-4-methoxy-phenyl]prop-2-enamide
InChI
InChI=1S/C28H31FN6O2/c1-6-27(36)30-23-16-24(26(37-5)17-25(23)35(4)14-13-34(2)3)31-28-21-15-19(9-12-22(21)32-33-28)18-7-10-20(29)11-8-18/h6-12,15-17H,1,13-14H2,2-5H3,(H,30,36)(H2,31,32,33)
InChI Key
IOFPXKOUVACVHI-UHFFFAOYSA-N
SMILES
C=CC(=O)Nc1cc(Nc2n[nH]c3ccc(-c4ccc(F)cc4)cc23)c(OC)cc1N(C)CCN(C)C
Source
ZINC001772623960

Warheads

Acrylamide


ADMET Property

Physicochemical Property

Property Value Property Value
Heavy Atom Count 37 Ring Count 4
Heteroatom Count 9 Rotatable Bond Count 10
Hydrogen Bond Acceptor Count 6 Hydrogen Bond Donor Count 3
Topological Polar Surface Area 85.52 Å2 LogP 5.158
LogS -4.548 LogD 4.357


Absorption

Property Value Property Value
Pgp inhibitor 0.84 Pgp substrate 0.979
HIA 0.959 F20 % 0.994
F30 % 0.923 Caco-2 -4.937
MDCK -5.17


Distribution

Property Value Property Value
BBB Penetration 0.086 PPB 99.059
VD 1.239 Fu 1.695


Metabolism

Property Value Property Value
CYP1A2 inhibitor 0.46 CYP1A2 substrate 0.78
CYP2A6 substrate 0.32 CYP2B6 substrate 0.667
CYP2C19 inhibitor 0.144 CYP2C19 substrate 0.92
CYP2C8 substrate 0.933 CYP2C9 inhibitor 0.121
CYP2C9 substrate 1.0 CYP2D6 inhibitor 0.123
CYP2D6 substrate 0.996 CYP2E1 substrate 0.414
CYP3A4 inhibitor 0.558 CYP3A4 substrate 0.994


Excretion

Property Value Property Value
T1/2 0.103 CL 5.128


Toxicity

Property Value Property Value
hERG Blockers 0.786 Hepatotoxicity 0.809
Mutagenicity 0.031 Rat Oral Acute Toxicity 0.148
FDAMDD 0.804 Skin Sensitization 0.911
Carcinogenicity 0.096 Eye Corrosion 0.003
Eye Irritation 0.0 Respiratory Toxicity 0.892


Environmental Toxicity

Property Value Property Value
Bioconcentration Factors 1.18 IGC50 3.881
LC50FM -3.058 LC50DM 0.056


Tox21 Pathway

Property Value Property Value
NR-AR 0.374 NR-AR-LBD 0.868
NR-AhR 0.951 NR-Aromatase 0.55
NR-ER 0.567 NR-ER-LBD 0.594
NR-PPAR-gamma 0.956 SR-ARE 0.941
SR-ATAD5 0.886 SR-HSE 0.742
SR-MMP 0.928 SR-p53 0.924


Similar covalent inhibitors

CI004089

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CI003724

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CI004019

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CI003833

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CI004102

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CI003872

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CI003918

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CI003920

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CI004162

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CI003730

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CI003812

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CI003928

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CI003944

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CI003722

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CI004002

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CI004099

Similarity Score: 0.64

CI004022

Similarity Score: 0.55

CI003524

Similarity Score: 0.53



Similar covalent drugs

No similar covalent drugs found for this compound.