Compound information

Natural Products
ZC3514195
Molecular Formula
C54H72N6O10
Molecular Weight
964.530992504 g/mol
Structure
IUPAC Name
benzyl N-[(5R)-5-(benzyloxycarbonylamino)-6-[10-[[(2R)-2,6-bis(benzyloxycarbonylamino)hexanoyl]amino]decylamino]-6-oxo-hexyl]carbamate
InChI
InChI=1S/C54H72N6O10/c61-49(47(59-53(65)69-41-45-29-15-9-16-30-45)33-19-23-37-57-51(63)67-39-43-25-11-7-12-26-43)55-35-21-5-3-1-2-4-6-22-36-56-50(62)48(60-54(66)70-42-46-31-17-10-18-32-46)34-20-24-38-58-52(64)68-40-44-27-13-8-14-28-44/h7-18,25-32,47-48H,1-6,19-24,33-42H2,(H,55,61)(H,56,62)(H,57,63)(H,58,64)(H,59,65)(H,60,66)/t47-,48-/m1/s1
InChI Key
HVJDOSYBSKQXRP-URZIEALYSA-N
SMILES
O=C(NCCCC[C@@H](NC(=O)OCc1ccccc1)C(=O)NCCCCCCCCCCNC(=O)[C@@H](CCCCNC(=O)OCc1ccccc1)NC(=O)OCc1ccccc1)OCc1ccccc1
Source
ZINC000150372708

Warheads

Carbamate
Carbamate
Carbamate
Carbamate


ADMET Property

Physicochemical Property

Property Value Property Value
Heavy Atom Count 70 Ring Count 4
Heteroatom Count 16 Rotatable Bond Count 33
Hydrogen Bond Acceptor Count 10 Hydrogen Bond Donor Count 6
Topological Polar Surface Area 211.52 Å2 LogP 8.413
LogS -5.831 LogD 5.019


Absorption

Property Value Property Value
Pgp inhibitor 0.998 Pgp substrate 0.999
HIA 0.864 F20 % 0.762
F30 % 0.0 Caco-2 -5.727
MDCK -5.437


Distribution

Property Value Property Value
BBB Penetration 0.0 PPB 97.049
VD 0.368 Fu 3.607


Metabolism

Property Value Property Value
CYP1A2 inhibitor 0.0 CYP1A2 substrate 0.332
CYP2A6 substrate 0.187 CYP2B6 substrate 0.352
CYP2C19 inhibitor 0.707 CYP2C19 substrate 0.484
CYP2C8 substrate 0.667 CYP2C9 inhibitor 0.312
CYP2C9 substrate 0.664 CYP2D6 inhibitor 0.817
CYP2D6 substrate 0.472 CYP2E1 substrate 0.444
CYP3A4 inhibitor 0.983 CYP3A4 substrate 0.998


Excretion

Property Value Property Value
T1/2 0.66 CL 2.352


Toxicity

Property Value Property Value
hERG Blockers 0.096 Hepatotoxicity 0.886
Mutagenicity 0.049 Rat Oral Acute Toxicity 0.171
FDAMDD 0.412 Skin Sensitization 0.109
Carcinogenicity 0.001 Eye Corrosion 0.001
Eye Irritation 0.0 Respiratory Toxicity 0.001


Environmental Toxicity

Property Value Property Value
Bioconcentration Factors -2.408 IGC50 7.866
LC50FM 3.024 LC50DM 2.39


Tox21 Pathway

Property Value Property Value
NR-AR 0.301 NR-AR-LBD 0.125
NR-AhR 0.004 NR-Aromatase 0.046
NR-ER 0.333 NR-ER-LBD 0.364
NR-PPAR-gamma 0.195 SR-ARE 0.838
SR-ATAD5 0.377 SR-HSE 0.21
SR-MMP 0.596 SR-p53 0.092


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Similar covalent drugs

No similar covalent drugs found for this compound.