Compound information

Natural Products
ZC3401557
Molecular Formula
C35H38N8O4
Molecular Weight
634.301601696 g/mol
Structure
IUPAC Name
N-[4-[[3-(3,5-dimethoxyphenyl)-7-[4-(4-methylpiperazin-1-yl)anilino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]methyl]phenyl]prop-2-enamide
InChI
InChI=1S/C35H38N8O4/c1-5-32(44)37-26-8-6-24(7-9-26)22-43-33-25(23-42(35(43)45)29-18-30(46-3)20-31(19-29)47-4)21-36-34(39-33)38-27-10-12-28(13-11-27)41-16-14-40(2)15-17-41/h5-13,18-21H,1,14-17,22-23H2,2-4H3,(H,37,44)(H,36,38,39)
InChI Key
DVBPRWJMHURKHP-UHFFFAOYSA-N
SMILES
C=CC(=O)Nc1ccc(CN2C(=O)N(c3cc(OC)cc(OC)c3)Cc3cnc(Nc4ccc(N5CCN(C)CC5)cc4)nc32)cc1
Source
ZINC000250363839

Warheads

Acrylamide


ADMET Property

Physicochemical Property

Property Value Property Value
Heavy Atom Count 47 Ring Count 6
Heteroatom Count 12 Rotatable Bond Count 10
Hydrogen Bond Acceptor Count 9 Hydrogen Bond Donor Count 2
Topological Polar Surface Area 115.4 Å2 LogP 4.876
LogS -5.376 LogD 4.002


Absorption

Property Value Property Value
Pgp inhibitor 0.995 Pgp substrate 0.98
HIA 0.954 F20 % 0.975
F30 % 0.209 Caco-2 -5.537
MDCK -5.401


Distribution

Property Value Property Value
BBB Penetration 0.094 PPB 91.515
VD 1.34 Fu 2.125


Metabolism

Property Value Property Value
CYP1A2 inhibitor 0.003 CYP1A2 substrate 0.593
CYP2A6 substrate 0.065 CYP2B6 substrate 0.468
CYP2C19 inhibitor 0.177 CYP2C19 substrate 0.934
CYP2C8 substrate 0.948 CYP2C9 inhibitor 0.071
CYP2C9 substrate 1.0 CYP2D6 inhibitor 0.53
CYP2D6 substrate 0.918 CYP2E1 substrate 0.163
CYP3A4 inhibitor 0.894 CYP3A4 substrate 0.995


Excretion

Property Value Property Value
T1/2 0.321 CL 5.087


Toxicity

Property Value Property Value
hERG Blockers 0.815 Hepatotoxicity 0.998
Mutagenicity 0.312 Rat Oral Acute Toxicity 0.127
FDAMDD 0.947 Skin Sensitization 0.94
Carcinogenicity 0.187 Eye Corrosion 0.006
Eye Irritation 0.0 Respiratory Toxicity 0.925


Environmental Toxicity

Property Value Property Value
Bioconcentration Factors 0.735 IGC50 3.817
LC50FM -12.21 LC50DM -12.005


Tox21 Pathway

Property Value Property Value
NR-AR 0.65 NR-AR-LBD 0.502
NR-AhR 0.601 NR-Aromatase 0.067
NR-ER 0.688 NR-ER-LBD 0.625
NR-PPAR-gamma 0.847 SR-ARE 0.944
SR-ATAD5 0.915 SR-HSE 0.304
SR-MMP 0.923 SR-p53 0.939


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Similar covalent drugs

No similar covalent drugs found for this compound.