Compound information

Natural Products
ZC2750865
Molecular Formula
C32H37N3O7
Molecular Weight
575.263150524 g/mol
Structure
IUPAC Name
methyl (2S)-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-NSOVKSMOSA-N
SMILES
COC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCCNC(=O)OCc1ccccc1)NC(=O)OCc1ccccc1
Source
ZINC000100814639

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 4.527
LogS -6.072 LogD 4.297


Absorption

Property Value Property Value
Pgp inhibitor 0.688 Pgp substrate 0.109
HIA 0.947 F20 % 0.976
F30 % 0.0 Caco-2 -4.877
MDCK -4.751


Distribution

Property Value Property Value
BBB Penetration 0.0 PPB 98.056
VD 0.466 Fu 2.31


Metabolism

Property Value Property Value
CYP1A2 inhibitor 0.261 CYP1A2 substrate 0.655
CYP2A6 substrate 0.259 CYP2B6 substrate 0.47
CYP2C19 inhibitor 0.912 CYP2C19 substrate 0.893
CYP2C8 substrate 0.774 CYP2C9 inhibitor 0.755
CYP2C9 substrate 1.0 CYP2D6 inhibitor 0.181
CYP2D6 substrate 0.889 CYP2E1 substrate 0.308
CYP3A4 inhibitor 0.72 CYP3A4 substrate 0.996


Excretion

Property Value Property Value
T1/2 0.773 CL 3.033


Toxicity

Property Value Property Value
hERG Blockers 0.19 Hepatotoxicity 0.902
Mutagenicity 0.142 Rat Oral Acute Toxicity 0.205
FDAMDD 0.894 Skin Sensitization 0.006
Carcinogenicity 0.0 Eye Corrosion 0.009
Eye Irritation 0.0 Respiratory Toxicity 0.014


Environmental Toxicity

Property Value Property Value
Bioconcentration Factors 0.117 IGC50 4.734
LC50FM 4.211 LC50DM 5.597


Tox21 Pathway

Property Value Property Value
NR-AR 0.19 NR-AR-LBD 0.192
NR-AhR 0.006 NR-Aromatase 0.112
NR-ER 0.529 NR-ER-LBD 0.455
NR-PPAR-gamma 0.348 SR-ARE 0.603
SR-ATAD5 0.642 SR-HSE 0.499
SR-MMP 0.837 SR-p53 0.175


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Similar covalent drugs

No similar covalent drugs found for this compound.