Compound information

Natural Products
ZC2249510
Molecular Formula
C20H23ClN4O
Molecular Weight
370.156039036 g/mol
Structure
IUPAC Name
[4-(5-chloro-2-methyl-phenyl)piperazin-1-yl]-(2-cyclopropyl-6-methyl-pyrimidin-4-yl)methanone
InChI
InChI=1S/C20H23ClN4O/c1-13-3-6-16(21)12-18(13)24-7-9-25(10-8-24)20(26)17-11-14(2)22-19(23-17)15-4-5-15/h3,6,11-12,15H,4-5,7-10H2,1-2H3
InChI Key
AENUAWHWOBSATJ-UHFFFAOYSA-N
SMILES
Cc1cc(C(=O)N2CCN(c3cc(Cl)ccc3C)CC2)nc(C2CC2)n1
Source
ZINC001888881682

Warheads

Cyclopropane


ADMET Property

Physicochemical Property

Property Value Property Value
Heavy Atom Count 26 Ring Count 4
Heteroatom Count 6 Rotatable Bond Count 3
Hydrogen Bond Acceptor Count 4 Hydrogen Bond Donor Count 0
Topological Polar Surface Area 49.33 Å2 LogP 3.85
LogS -4.786 LogD 3.553


Absorption

Property Value Property Value
Pgp inhibitor 0.989 Pgp substrate 0.051
HIA 0.974 F20 % 0.993
F30 % 0.913 Caco-2 -4.619
MDCK -4.866


Distribution

Property Value Property Value
BBB Penetration 0.064 PPB 92.21
VD 0.967 Fu 1.727


Metabolism

Property Value Property Value
CYP1A2 inhibitor 0.12 CYP1A2 substrate 0.681
CYP2A6 substrate 0.389 CYP2B6 substrate 0.721
CYP2C19 inhibitor 0.956 CYP2C19 substrate 0.862
CYP2C8 substrate 0.719 CYP2C9 inhibitor 0.799
CYP2C9 substrate 0.966 CYP2D6 inhibitor 0.077
CYP2D6 substrate 0.889 CYP2E1 substrate 0.139
CYP3A4 inhibitor 0.705 CYP3A4 substrate 0.998


Excretion

Property Value Property Value
T1/2 0.102 CL 3.238


Toxicity

Property Value Property Value
hERG Blockers 0.839 Hepatotoxicity 0.98
Mutagenicity 0.003 Rat Oral Acute Toxicity 0.793
FDAMDD 0.769 Skin Sensitization 0.009
Carcinogenicity 0.905 Eye Corrosion 0.002
Eye Irritation 0.004 Respiratory Toxicity 0.519


Environmental Toxicity

Property Value Property Value
Bioconcentration Factors 1.486 IGC50 3.308
LC50FM -4.353 LC50DM -3.394


Tox21 Pathway

Property Value Property Value
NR-AR 0.519 NR-AR-LBD 0.23
NR-AhR 0.672 NR-Aromatase 0.044
NR-ER 0.323 NR-ER-LBD 0.282
NR-PPAR-gamma 0.205 SR-ARE 0.81
SR-ATAD5 0.543 SR-HSE 0.115
SR-MMP 0.012 SR-p53 0.154


Similar covalent inhibitors

CI006692

Similarity Score: 0.52

CI006687

Similarity Score: 0.51

CI006690

Similarity Score: 0.51



Similar covalent drugs

No similar covalent drugs found for this compound.