Compound information

Natural Products
ZC2783076
Molecular Formula
C25H31ClN4O2
Molecular Weight
454.213553912 g/mol
Structure
IUPAC Name
4-(5-chloro-2-methyl-phenyl)-N-[[4-(piperidine-1-carbonyl)phenyl]methyl]piperazine-1-carboxamide
InChI
InChI=1S/C25H31ClN4O2/c1-19-5-10-22(26)17-23(19)28-13-15-30(16-14-28)25(32)27-18-20-6-8-21(9-7-20)24(31)29-11-3-2-4-12-29/h5-10,17H,2-4,11-16,18H2,1H3,(H,27,32)
InChI Key
IUQGYDAHXLBJLR-UHFFFAOYSA-N
SMILES
Cc1ccc(Cl)cc1N1CCN(C(=O)NCc2ccc(C(=O)N3CCCCC3)cc2)CC1
Source
ZINC000026530659

Warheads

Urea carbonyl


ADMET Property

Physicochemical Property

Property Value Property Value
Heavy Atom Count 32 Ring Count 4
Heteroatom Count 7 Rotatable Bond Count 4
Hydrogen Bond Acceptor Count 3 Hydrogen Bond Donor Count 1
Topological Polar Surface Area 55.89 Å2 LogP 4.109
LogS -4.424 LogD 3.535


Absorption

Property Value Property Value
Pgp inhibitor 0.992 Pgp substrate 0.995
HIA 0.97 F20 % 0.987
F30 % 0.138 Caco-2 -4.72
MDCK -5.325


Distribution

Property Value Property Value
BBB Penetration 0.0 PPB 96.319
VD 1.023 Fu 1.657


Metabolism

Property Value Property Value
CYP1A2 inhibitor 0.032 CYP1A2 substrate 0.715
CYP2A6 substrate 0.411 CYP2B6 substrate 0.648
CYP2C19 inhibitor 0.732 CYP2C19 substrate 0.771
CYP2C8 substrate 0.873 CYP2C9 inhibitor 0.788
CYP2C9 substrate 0.352 CYP2D6 inhibitor 0.129
CYP2D6 substrate 0.98 CYP2E1 substrate 0.722
CYP3A4 inhibitor 0.881 CYP3A4 substrate 1.0


Excretion

Property Value Property Value
T1/2 0.49 CL 2.131


Toxicity

Property Value Property Value
hERG Blockers 0.296 Hepatotoxicity 0.939
Mutagenicity 0.009 Rat Oral Acute Toxicity 0.385
FDAMDD 0.705 Skin Sensitization 0.171
Carcinogenicity 0.524 Eye Corrosion 0.002
Eye Irritation 0.0 Respiratory Toxicity 0.018


Environmental Toxicity

Property Value Property Value
Bioconcentration Factors 0.692 IGC50 4.506
LC50FM -10.857 LC50DM -10.211


Tox21 Pathway

Property Value Property Value
NR-AR 0.573 NR-AR-LBD 0.181
NR-AhR 0.684 NR-Aromatase 0.107
NR-ER 0.615 NR-ER-LBD 0.403
NR-PPAR-gamma 0.189 SR-ARE 0.828
SR-ATAD5 0.542 SR-HSE 0.201
SR-MMP 0.053 SR-p53 0.122


Similar covalent inhibitors

CI006692

Similarity Score: 0.56

CI006681

Similarity Score: 0.52

CI006690

Similarity Score: 0.52

CI006691

Similarity Score: 0.52

CI006689

Similarity Score: 0.51

CI006693

Similarity Score: 0.51



Similar covalent drugs

No similar covalent drugs found for this compound.