Compound information

Natural Products
ZC3589735
Molecular Formula
C54H72N6O10
Molecular Weight
964.530992504 g/mol
Structure
IUPAC Name
benzyl N-[(5R)-5-(benzyloxycarbonylamino)-6-[10-[[(2S)-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+
InChI Key
HVJDOSYBSKQXRP-WPVYDPPMSA-N
SMILES
O=C(NCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)NCCCCCCCCCCNC(=O)[C@@H](CCCCNC(=O)OCc1ccccc1)NC(=O)OCc1ccccc1)OCc1ccccc1
Source
ZINC000150372706

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 8.378
LogS -6.001 LogD 4.927


Absorption

Property Value Property Value
Pgp inhibitor 0.998 Pgp substrate 0.997
HIA 0.793 F20 % 0.877
F30 % 0.0 Caco-2 -5.613
MDCK -5.297


Distribution

Property Value Property Value
BBB Penetration 0.0 PPB 97.081
VD 0.419 Fu 3.766


Metabolism

Property Value Property Value
CYP1A2 inhibitor 0.003 CYP1A2 substrate 0.386
CYP2A6 substrate 0.237 CYP2B6 substrate 0.36
CYP2C19 inhibitor 0.668 CYP2C19 substrate 0.679
CYP2C8 substrate 0.757 CYP2C9 inhibitor 0.282
CYP2C9 substrate 0.554 CYP2D6 inhibitor 0.631
CYP2D6 substrate 0.555 CYP2E1 substrate 0.398
CYP3A4 inhibitor 0.956 CYP3A4 substrate 0.998


Excretion

Property Value Property Value
T1/2 0.68 CL 2.208


Toxicity

Property Value Property Value
hERG Blockers 0.074 Hepatotoxicity 0.855
Mutagenicity 0.044 Rat Oral Acute Toxicity 0.187
FDAMDD 0.535 Skin Sensitization 0.066
Carcinogenicity 0.001 Eye Corrosion 0.001
Eye Irritation 0.0 Respiratory Toxicity 0.001


Environmental Toxicity

Property Value Property Value
Bioconcentration Factors -1.938 IGC50 8.177
LC50FM 2.613 LC50DM 2.826


Tox21 Pathway

Property Value Property Value
NR-AR 0.291 NR-AR-LBD 0.129
NR-AhR 0.005 NR-Aromatase 0.053
NR-ER 0.487 NR-ER-LBD 0.414
NR-PPAR-gamma 0.281 SR-ARE 0.837
SR-ATAD5 0.479 SR-HSE 0.32
SR-MMP 0.708 SR-p53 0.114


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Similar covalent drugs

No similar covalent drugs found for this compound.