Compound information

Natural Products
ZC3365920
Molecular Formula
C29H26N2O3
Molecular Weight
450.194342692 g/mol
Structure
IUPAC Name
benzyl N-[(1S)-1-benzyl-2-oxo-2-(4-phenylanilino)ethyl]carbamate
InChI
InChI=1S/C29H26N2O3/c32-28(30-26-18-16-25(17-19-26)24-14-8-3-9-15-24)27(20-22-10-4-1-5-11-22)31-29(33)34-21-23-12-6-2-7-13-23/h1-19,27H,20-21H2,(H,30,32)(H,31,33)/t27-/m0/s1
InChI Key
WJJSNYGLHKFYNL-MHZLTWQESA-N
SMILES
O=C(N[C@@H](Cc1ccccc1)C(=O)Nc1ccc(-c2ccccc2)cc1)OCc1ccccc1
Source
ZINC000409004042

Warheads

Carbamate


ADMET Property

Physicochemical Property

Property Value Property Value
Heavy Atom Count 34 Ring Count 4
Heteroatom Count 5 Rotatable Bond Count 8
Hydrogen Bond Acceptor Count 3 Hydrogen Bond Donor Count 2
Topological Polar Surface Area 67.43 Å2 LogP 5.789
LogS -7.359 LogD 4.31


Absorption

Property Value Property Value
Pgp inhibitor 0.058 Pgp substrate 0.185
HIA 0.963 F20 % 0.982
F30 % 0.159 Caco-2 -4.81
MDCK -4.566


Distribution

Property Value Property Value
BBB Penetration 0.0 PPB 97.63
VD 0.495 Fu 2.533


Metabolism

Property Value Property Value
CYP1A2 inhibitor 0.794 CYP1A2 substrate 0.732
CYP2A6 substrate 0.355 CYP2B6 substrate 0.677
CYP2C19 inhibitor 0.939 CYP2C19 substrate 0.912
CYP2C8 substrate 0.888 CYP2C9 inhibitor 0.833
CYP2C9 substrate 1.0 CYP2D6 inhibitor 0.07
CYP2D6 substrate 0.931 CYP2E1 substrate 0.305
CYP3A4 inhibitor 0.259 CYP3A4 substrate 0.999


Excretion

Property Value Property Value
T1/2 0.273 CL 6.755


Toxicity

Property Value Property Value
hERG Blockers 0.396 Hepatotoxicity 1.0
Mutagenicity 0.321 Rat Oral Acute Toxicity 0.071
FDAMDD 0.292 Skin Sensitization 0.376
Carcinogenicity 0.974 Eye Corrosion 0.008
Eye Irritation 0.03 Respiratory Toxicity 0.05


Environmental Toxicity

Property Value Property Value
Bioconcentration Factors 1.048 IGC50 5.779
LC50FM 5.295 LC50DM 6.387


Tox21 Pathway

Property Value Property Value
NR-AR 0.47 NR-AR-LBD 0.217
NR-AhR 0.869 NR-Aromatase 0.67
NR-ER 0.906 NR-ER-LBD 0.612
NR-PPAR-gamma 0.86 SR-ARE 0.815
SR-ATAD5 0.834 SR-HSE 0.573
SR-MMP 0.864 SR-p53 0.72


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Similar covalent drugs

No similar covalent drugs found for this compound.