Compound information

Natural Products
ZC2751827
Molecular Formula
C32H37N3O7
Molecular Weight
575.263150524 g/mol
Structure
IUPAC Name
methyl (2R)-2-[[(2S)-2,6-bis(benzyloxycarbonylamino)hexanoyl]amino]-3-phenyl-propanoate
InChI
InChI=1S/C32H37N3O7/c1-40-30(37)28(21-24-13-5-2-6-14-24)34-29(36)27(35-32(39)42-23-26-17-9-4-10-18-26)19-11-12-20-33-31(38)41-22-25-15-7-3-8-16-25/h2-10,13-18,27-28H,11-12,19-23H2,1H3,(H,33,38)(H,34,36)(H,35,39)/t27-,28+/m0/s1
InChI Key
DZYKZAAHHBDWBC-WUFINQPMSA-N
SMILES
COC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](CCCCNC(=O)OCc1ccccc1)NC(=O)OCc1ccccc1
Source
ZINC000100814641

Warheads

Carbamate
Carbamate


ADMET Property

Physicochemical Property

Property Value Property Value
Heavy Atom Count 42 Ring Count 3
Heteroatom Count 10 Rotatable Bond Count 15
Hydrogen Bond Acceptor Count 7 Hydrogen Bond Donor Count 3
Topological Polar Surface Area 132.06 Å2 LogP 4.562
LogS -6.014 LogD 4.378


Absorption

Property Value Property Value
Pgp inhibitor 0.983 Pgp substrate 0.664
HIA 0.956 F20 % 0.963
F30 % 0.0 Caco-2 -4.991
MDCK -4.744


Distribution

Property Value Property Value
BBB Penetration 0.0 PPB 96.548
VD 0.369 Fu 2.09


Metabolism

Property Value Property Value
CYP1A2 inhibitor 0.252 CYP1A2 substrate 0.691
CYP2A6 substrate 0.231 CYP2B6 substrate 0.434
CYP2C19 inhibitor 0.94 CYP2C19 substrate 0.615
CYP2C8 substrate 0.78 CYP2C9 inhibitor 0.887
CYP2C9 substrate 0.999 CYP2D6 inhibitor 0.356
CYP2D6 substrate 0.735 CYP2E1 substrate 0.343
CYP3A4 inhibitor 0.921 CYP3A4 substrate 0.993


Excretion

Property Value Property Value
T1/2 0.77 CL 2.9


Toxicity

Property Value Property Value
hERG Blockers 0.368 Hepatotoxicity 0.882
Mutagenicity 0.15 Rat Oral Acute Toxicity 0.187
FDAMDD 0.773 Skin Sensitization 0.004
Carcinogenicity 0.0 Eye Corrosion 0.007
Eye Irritation 0.0 Respiratory Toxicity 0.013


Environmental Toxicity

Property Value Property Value
Bioconcentration Factors -0.369 IGC50 5.062
LC50FM 4.314 LC50DM 5.263


Tox21 Pathway

Property Value Property Value
NR-AR 0.231 NR-AR-LBD 0.176
NR-AhR 0.006 NR-Aromatase 0.037
NR-ER 0.446 NR-ER-LBD 0.421
NR-PPAR-gamma 0.297 SR-ARE 0.656
SR-ATAD5 0.569 SR-HSE 0.406
SR-MMP 0.795 SR-p53 0.082


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Similar covalent drugs

No similar covalent drugs found for this compound.