Compound information

Natural Products
ZC3408623
Molecular Formula
C26H27F4N7O2
Molecular Weight
545.216235984 g/mol
Structure
IUPAC Name
N-[3-[[2-[4-[[1-(2-fluoroethyl)azetidin-3-yl]amino]-2-methoxy-anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide
InChI
InChI=1S/C26H27F4N7O2/c1-3-23(38)33-16-5-4-6-17(11-16)34-24-20(26(28,29)30)13-31-25(36-24)35-21-8-7-18(12-22(21)39-2)32-19-14-37(15-19)10-9-27/h3-8,11-13,19,32H,1,9-10,14-15H2,2H3,(H,33,38)(H2,31,34,35,36)
InChI Key
BFSRTTWIPACGMI-UHFFFAOYSA-N
SMILES
C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(NC4CN(CCF)C4)cc3OC)ncc2C(F)(F)F)c1
Source
ZINC000102241092

Warheads

Acrylamide


ADMET Property

Physicochemical Property

Property Value Property Value
Heavy Atom Count 39 Ring Count 4
Heteroatom Count 13 Rotatable Bond Count 11
Hydrogen Bond Acceptor Count 8 Hydrogen Bond Donor Count 4
Topological Polar Surface Area 103.44 Å2 LogP 4.512
LogS -4.286 LogD 3.769


Absorption

Property Value Property Value
Pgp inhibitor 0.369 Pgp substrate 0.991
HIA 0.921 F20 % 0.978
F30 % 0.087 Caco-2 -5.109
MDCK -4.757


Distribution

Property Value Property Value
BBB Penetration 0.005 PPB 97.062
VD 1.606 Fu 2.046


Metabolism

Property Value Property Value
CYP1A2 inhibitor 0.967 CYP1A2 substrate 0.576
CYP2A6 substrate 0.289 CYP2B6 substrate 0.529
CYP2C19 inhibitor 0.842 CYP2C19 substrate 0.925
CYP2C8 substrate 0.868 CYP2C9 inhibitor 0.381
CYP2C9 substrate 0.115 CYP2D6 inhibitor 0.779
CYP2D6 substrate 0.934 CYP2E1 substrate 0.106
CYP3A4 inhibitor 0.906 CYP3A4 substrate 0.95


Excretion

Property Value Property Value
T1/2 0.073 CL 7.53


Toxicity

Property Value Property Value
hERG Blockers 0.968 Hepatotoxicity 0.995
Mutagenicity 0.66 Rat Oral Acute Toxicity 0.458
FDAMDD 0.909 Skin Sensitization 0.34
Carcinogenicity 0.013 Eye Corrosion 0.001
Eye Irritation 0.0 Respiratory Toxicity 0.989


Environmental Toxicity

Property Value Property Value
Bioconcentration Factors 1.131 IGC50 3.604
LC50FM 0.532 LC50DM 5.23


Tox21 Pathway

Property Value Property Value
NR-AR 0.52 NR-AR-LBD 0.438
NR-AhR 0.814 NR-Aromatase 0.262
NR-ER 0.524 NR-ER-LBD 0.565
NR-PPAR-gamma 0.88 SR-ARE 0.955
SR-ATAD5 0.762 SR-HSE 0.869
SR-MMP 0.976 SR-p53 0.935


Similar covalent inhibitors

CI001204

Similarity Score: 0.66

CI004938

Similarity Score: 0.62

CI004336

Similarity Score: 0.54

CI002978

Similarity Score: 0.54

CI004358

Similarity Score: 0.53

CI003603

Similarity Score: 0.53



Similar covalent drugs

No similar covalent drugs found for this compound.