Compound information

Natural Products
ZC2683028
Molecular Formula
C25H27N5O2
Molecular Weight
429.216475104 g/mol
Structure
IUPAC Name
1-[4-[[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]methyl]-1-piperidyl]prop-2-en-1-one
InChI
InChI=1S/C25H27N5O2/c1-2-22(31)30-14-12-18(13-15-30)16-27-25-23(24(26)28-17-29-25)19-8-10-21(11-9-19)32-20-6-4-3-5-7-20/h2-11,17-18H,1,12-16H2,(H3,26,27,28,29)
InChI Key
QUIWHXQETADMGN-UHFFFAOYSA-N
SMILES
C=CC(=O)N1CCC(CNc2ncnc(N)c2-c2ccc(Oc3ccccc3)cc2)CC1
Source
ZINC000205623965

Warheads

Acrylamide


ADMET Property

Physicochemical Property

Property Value Property Value
Heavy Atom Count 32 Ring Count 4
Heteroatom Count 7 Rotatable Bond Count 7
Hydrogen Bond Acceptor Count 6 Hydrogen Bond Donor Count 2
Topological Polar Surface Area 93.37 Å2 LogP 4.129
LogS -4.329 LogD 3.474


Absorption

Property Value Property Value
Pgp inhibitor 0.305 Pgp substrate 0.069
HIA 0.96 F20 % 0.982
F30 % 0.773 Caco-2 -5.46
MDCK -4.969


Distribution

Property Value Property Value
BBB Penetration 0.724 PPB 92.682
VD 1.157 Fu 1.415


Metabolism

Property Value Property Value
CYP1A2 inhibitor 0.864 CYP1A2 substrate 0.569
CYP2A6 substrate 0.187 CYP2B6 substrate 0.665
CYP2C19 inhibitor 0.782 CYP2C19 substrate 0.527
CYP2C8 substrate 0.564 CYP2C9 inhibitor 0.417
CYP2C9 substrate 0.023 CYP2D6 inhibitor 0.54
CYP2D6 substrate 0.901 CYP2E1 substrate 0.376
CYP3A4 inhibitor 0.709 CYP3A4 substrate 0.952


Excretion

Property Value Property Value
T1/2 0.223 CL 7.036


Toxicity

Property Value Property Value
hERG Blockers 0.99 Hepatotoxicity 0.991
Mutagenicity 0.039 Rat Oral Acute Toxicity 0.163
FDAMDD 0.591 Skin Sensitization 0.788
Carcinogenicity 0.112 Eye Corrosion 0.003
Eye Irritation 0.018 Respiratory Toxicity 0.692


Environmental Toxicity

Property Value Property Value
Bioconcentration Factors 0.92 IGC50 4.297
LC50FM -4.233 LC50DM 2.376


Tox21 Pathway

Property Value Property Value
NR-AR 0.811 NR-AR-LBD 0.772
NR-AhR 0.782 NR-Aromatase 0.72
NR-ER 0.788 NR-ER-LBD 0.624
NR-PPAR-gamma 0.929 SR-ARE 0.944
SR-ATAD5 0.911 SR-HSE 0.774
SR-MMP 0.714 SR-p53 0.89


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