Compound information

Natural Products
ZC2751455
Molecular Formula
C32H37N3O7
Molecular Weight
575.263150524 g/mol
Structure
IUPAC Name
methyl (2S)-2-[[(2R)-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+/m1/s1
InChI Key
DZYKZAAHHBDWBC-IZLXSDGUSA-N
SMILES
COC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CCCCNC(=O)OCc1ccccc1)NC(=O)OCc1ccccc1
Source
ZINC000100814642

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 4.532
LogS -6.024 LogD 4.394


Absorption

Property Value Property Value
Pgp inhibitor 0.926 Pgp substrate 0.532
HIA 0.963 F20 % 0.983
F30 % 0.0 Caco-2 -4.971
MDCK -4.915


Distribution

Property Value Property Value
BBB Penetration 0.0 PPB 96.012
VD 0.343 Fu 2.123


Metabolism

Property Value Property Value
CYP1A2 inhibitor 0.269 CYP1A2 substrate 0.592
CYP2A6 substrate 0.245 CYP2B6 substrate 0.473
CYP2C19 inhibitor 0.969 CYP2C19 substrate 0.741
CYP2C8 substrate 0.695 CYP2C9 inhibitor 0.834
CYP2C9 substrate 1.0 CYP2D6 inhibitor 0.155
CYP2D6 substrate 0.8 CYP2E1 substrate 0.362
CYP3A4 inhibitor 0.959 CYP3A4 substrate 0.997


Excretion

Property Value Property Value
T1/2 0.753 CL 3.03


Toxicity

Property Value Property Value
hERG Blockers 0.495 Hepatotoxicity 0.899
Mutagenicity 0.164 Rat Oral Acute Toxicity 0.366
FDAMDD 0.798 Skin Sensitization 0.008
Carcinogenicity 0.0 Eye Corrosion 0.007
Eye Irritation 0.0 Respiratory Toxicity 0.014


Environmental Toxicity

Property Value Property Value
Bioconcentration Factors -0.46 IGC50 4.828
LC50FM 4.35 LC50DM 5.339


Tox21 Pathway

Property Value Property Value
NR-AR 0.211 NR-AR-LBD 0.18
NR-AhR 0.005 NR-Aromatase 0.035
NR-ER 0.361 NR-ER-LBD 0.393
NR-PPAR-gamma 0.27 SR-ARE 0.566
SR-ATAD5 0.509 SR-HSE 0.188
SR-MMP 0.645 SR-p53 0.052


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Similar covalent drugs

No similar covalent drugs found for this compound.