Compound information

Natural Products
ZC1855626
Molecular Formula
C21H28N6O
Molecular Weight
380.232459516 g/mol
Structure
IUPAC Name
4-(2-methyl-6-pyrrolidin-1-yl-pyrimidin-4-yl)-N-(m-tolyl)piperazine-1-carboxamide
InChI
InChI=1S/C21H28N6O/c1-16-6-5-7-18(14-16)24-21(28)27-12-10-26(11-13-27)20-15-19(22-17(2)23-20)25-8-3-4-9-25/h5-7,14-15H,3-4,8-13H2,1-2H3,(H,24,28)
InChI Key
GSVPQIVVWFJANH-UHFFFAOYSA-N
SMILES
Cc1cccc(NC(=O)N2CCN(c3cc(N4CCCC4)nc(C)n3)CC2)c1
Source
ZINC000021795070

Warheads

Urea carbonyl


ADMET Property

Physicochemical Property

Property Value Property Value
Heavy Atom Count 28 Ring Count 4
Heteroatom Count 7 Rotatable Bond Count 3
Hydrogen Bond Acceptor Count 5 Hydrogen Bond Donor Count 1
Topological Polar Surface Area 64.6 Å2 LogP 4.248
LogS -5.233 LogD 3.509


Absorption

Property Value Property Value
Pgp inhibitor 0.538 Pgp substrate 0.976
HIA 0.967 F20 % 0.797
F30 % 0.966 Caco-2 -4.842
MDCK -5.558


Distribution

Property Value Property Value
BBB Penetration 0.267 PPB 96.518
VD 0.833 Fu 1.494


Metabolism

Property Value Property Value
CYP1A2 inhibitor 0.067 CYP1A2 substrate 0.678
CYP2A6 substrate 0.452 CYP2B6 substrate 0.577
CYP2C19 inhibitor 0.958 CYP2C19 substrate 0.936
CYP2C8 substrate 0.776 CYP2C9 inhibitor 0.343
CYP2C9 substrate 0.054 CYP2D6 inhibitor 0.178
CYP2D6 substrate 0.952 CYP2E1 substrate 0.287
CYP3A4 inhibitor 0.583 CYP3A4 substrate 0.997


Excretion

Property Value Property Value
T1/2 0.474 CL 3.851


Toxicity

Property Value Property Value
hERG Blockers 0.861 Hepatotoxicity 0.942
Mutagenicity 0.018 Rat Oral Acute Toxicity 0.456
FDAMDD 0.889 Skin Sensitization 0.02
Carcinogenicity 0.876 Eye Corrosion 0.004
Eye Irritation 0.004 Respiratory Toxicity 0.983


Environmental Toxicity

Property Value Property Value
Bioconcentration Factors 0.364 IGC50 3.158
LC50FM -3.482 LC50DM -6.185


Tox21 Pathway

Property Value Property Value
NR-AR 0.645 NR-AR-LBD 0.206
NR-AhR 0.737 NR-Aromatase 0.025
NR-ER 0.558 NR-ER-LBD 0.269
NR-PPAR-gamma 0.288 SR-ARE 0.887
SR-ATAD5 0.751 SR-HSE 0.08
SR-MMP 0.045 SR-p53 0.532


Similar covalent inhibitors

CI000678

Similarity Score: 0.56

CI000695

Similarity Score: 0.51



Similar covalent drugs

No similar covalent drugs found for this compound.