Compound information

Natural Products
ZC3270128
Molecular Formula
C27H33N5O3
Molecular Weight
475.258339916 g/mol
Structure
IUPAC Name
tert-butyl 4-[[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate
InChI
InChI=1S/C27H33N5O3/c1-27(2,3)35-26(33)32-15-13-19(14-16-32)17-29-25-23(24(28)30-18-31-25)20-9-11-22(12-10-20)34-21-7-5-4-6-8-21/h4-12,18-19H,13-17H2,1-3H3,(H3,28,29,30,31)
InChI Key
FFNDRSBKSVMWHF-UHFFFAOYSA-N
SMILES
CC(C)(C)OC(=O)N1CCC(CNc2ncnc(N)c2-c2ccc(Oc3ccccc3)cc2)CC1
Source
ZINC000206623386

Warheads

Carbamate


ADMET Property

Physicochemical Property

Property Value Property Value
Heavy Atom Count 35 Ring Count 4
Heteroatom Count 8 Rotatable Bond Count 6
Hydrogen Bond Acceptor Count 7 Hydrogen Bond Donor Count 2
Topological Polar Surface Area 102.6 Å2 LogP 5.367
LogS -5.258 LogD 3.977


Absorption

Property Value Property Value
Pgp inhibitor 0.912 Pgp substrate 0.012
HIA 0.964 F20 % 0.971
F30 % 0.953 Caco-2 -5.259
MDCK -5.161


Distribution

Property Value Property Value
BBB Penetration 0.723 PPB 84.334
VD 1.827 Fu 1.771


Metabolism

Property Value Property Value
CYP1A2 inhibitor 0.895 CYP1A2 substrate 0.544
CYP2A6 substrate 0.283 CYP2B6 substrate 0.693
CYP2C19 inhibitor 0.868 CYP2C19 substrate 0.766
CYP2C8 substrate 0.568 CYP2C9 inhibitor 0.911
CYP2C9 substrate 0.775 CYP2D6 inhibitor 0.631
CYP2D6 substrate 0.878 CYP2E1 substrate 0.485
CYP3A4 inhibitor 0.94 CYP3A4 substrate 0.988


Excretion

Property Value Property Value
T1/2 0.223 CL 6.661


Toxicity

Property Value Property Value
hERG Blockers 0.991 Hepatotoxicity 0.997
Mutagenicity 0.03 Rat Oral Acute Toxicity 0.126
FDAMDD 0.598 Skin Sensitization 0.004
Carcinogenicity 0.162 Eye Corrosion 0.003
Eye Irritation 0.0 Respiratory Toxicity 0.892


Environmental Toxicity

Property Value Property Value
Bioconcentration Factors 0.721 IGC50 4.711
LC50FM 1.293 LC50DM 4.925


Tox21 Pathway

Property Value Property Value
NR-AR 0.779 NR-AR-LBD 0.305
NR-AhR 0.893 NR-Aromatase 0.92
NR-ER 0.772 NR-ER-LBD 0.556
NR-PPAR-gamma 0.574 SR-ARE 0.893
SR-ATAD5 0.709 SR-HSE 0.528
SR-MMP 0.801 SR-p53 0.715


Similar covalent inhibitors

CI004778

Similarity Score: 0.73

CI004790

Similarity Score: 0.71

CI004782

Similarity Score: 0.65

CI004787

Similarity Score: 0.63

CI004781

Similarity Score: 0.62

CI004783

Similarity Score: 0.62

CI004784

Similarity Score: 0.62

CI004779

Similarity Score: 0.57

CI004785

Similarity Score: 0.55

CI004780

Similarity Score: 0.53



Similar covalent drugs

No similar covalent drugs found for this compound.