Compound information

Natural Products
ZC3400949
Molecular Formula
C33H34FN7O3
Molecular Weight
595.270716168 g/mol
Structure
IUPAC Name
3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[4-[[4-(3-fluoro-5-morpholino-phenyl)pyrimidin-2-yl]amino]phenyl]benzamide
InChI
InChI=1S/C33H34FN7O3/c1-40(2)14-4-7-31(42)36-28-6-3-5-23(20-28)32(43)37-26-8-10-27(11-9-26)38-33-35-13-12-30(39-33)24-19-25(34)22-29(21-24)41-15-17-44-18-16-41/h3-13,19-22H,14-18H2,1-2H3,(H,36,42)(H,37,43)(H,35,38,39)/b7-4+
InChI Key
FGMLVABPTLYAKF-QPJJXVBHSA-N
SMILES
CN(C)C/C=C/C(=O)Nc1cccc(C(=O)Nc2ccc(Nc3nccc(-c4cc(F)cc(N5CCOCC5)c4)n3)cc2)c1
Source
ZINC001875380099

Warheads

Acrylamide


ADMET Property

Physicochemical Property

Property Value Property Value
Heavy Atom Count 44 Ring Count 5
Heteroatom Count 11 Rotatable Bond Count 10
Hydrogen Bond Acceptor Count 8 Hydrogen Bond Donor Count 3
Topological Polar Surface Area 111.72 Å2 LogP 4.537
LogS -5.501 LogD 3.813


Absorption

Property Value Property Value
Pgp inhibitor 0.232 Pgp substrate 0.794
HIA 0.969 F20 % 0.965
F30 % 0.202 Caco-2 -5.148
MDCK -5.469


Distribution

Property Value Property Value
BBB Penetration 0.001 PPB 94.295
VD 1.664 Fu 1.895


Metabolism

Property Value Property Value
CYP1A2 inhibitor 0.901 CYP1A2 substrate 0.544
CYP2A6 substrate 0.112 CYP2B6 substrate 0.425
CYP2C19 inhibitor 0.074 CYP2C19 substrate 0.901
CYP2C8 substrate 0.919 CYP2C9 inhibitor 0.008
CYP2C9 substrate 0.004 CYP2D6 inhibitor 0.19
CYP2D6 substrate 0.87 CYP2E1 substrate 0.152
CYP3A4 inhibitor 0.864 CYP3A4 substrate 0.957


Excretion

Property Value Property Value
T1/2 0.146 CL 5.757


Toxicity

Property Value Property Value
hERG Blockers 0.231 Hepatotoxicity 0.992
Mutagenicity 0.013 Rat Oral Acute Toxicity 0.069
FDAMDD 0.904 Skin Sensitization 0.687
Carcinogenicity 0.423 Eye Corrosion 0.003
Eye Irritation 0.0 Respiratory Toxicity 0.905


Environmental Toxicity

Property Value Property Value
Bioconcentration Factors 1.343 IGC50 4.882
LC50FM -8.223 LC50DM -3.507


Tox21 Pathway

Property Value Property Value
NR-AR 0.586 NR-AR-LBD 0.519
NR-AhR 0.95 NR-Aromatase 0.606
NR-ER 0.817 NR-ER-LBD 0.653
NR-PPAR-gamma 0.928 SR-ARE 0.961
SR-ATAD5 0.901 SR-HSE 0.645
SR-MMP 0.956 SR-p53 0.932


Similar covalent inhibitors

CI004851

Similarity Score: 0.60

CI006043

Similarity Score: 0.59

CI006021

Similarity Score: 0.55

CI006051

Similarity Score: 0.55

CI004568

Similarity Score: 0.51

CI006025

Similarity Score: 0.51



Similar covalent drugs

No similar covalent drugs found for this compound.