Compound information

Natural Products
ZC3529820
Molecular Formula
C35H36N4O8
Molecular Weight
640.253314112 g/mol
Structure
IUPAC Name
benzyl N-[1,3,3-tris(benzyloxycarbonylamino)propyl]carbamate
InChI
InChI=1S/C35H36N4O8/c40-32(44-22-26-13-5-1-6-14-26)36-30(37-33(41)45-23-27-15-7-2-8-16-27)21-31(38-34(42)46-24-28-17-9-3-10-18-28)39-35(43)47-25-29-19-11-4-12-20-29/h1-20,30-31H,21-25H2,(H,36,40)(H,37,41)(H,38,42)(H,39,43)
InChI Key
KTNAJHYJONUXLU-UHFFFAOYSA-N
SMILES
O=C(NC(CC(NC(=O)OCc1ccccc1)NC(=O)OCc1ccccc1)NC(=O)OCc1ccccc1)OCc1ccccc1
Source
ZINC000150408684

Warheads

Carbamate
Carbamate
Carbamate
Carbamate


ADMET Property

Physicochemical Property

Property Value Property Value
Heavy Atom Count 47 Ring Count 4
Heteroatom Count 12 Rotatable Bond Count 14
Hydrogen Bond Acceptor Count 8 Hydrogen Bond Donor Count 4
Topological Polar Surface Area 153.32 Å2 LogP 4.325
LogS -5.855 LogD 4.653


Absorption

Property Value Property Value
Pgp inhibitor 0.04 Pgp substrate 0.044
HIA 0.841 F20 % 0.959
F30 % 0.0 Caco-2 -5.512
MDCK -4.629


Distribution

Property Value Property Value
BBB Penetration 0.0 PPB 97.926
VD 0.736 Fu 2.362


Metabolism

Property Value Property Value
CYP1A2 inhibitor 0.509 CYP1A2 substrate 0.643
CYP2A6 substrate 0.324 CYP2B6 substrate 0.682
CYP2C19 inhibitor 0.87 CYP2C19 substrate 0.602
CYP2C8 substrate 0.842 CYP2C9 inhibitor 0.016
CYP2C9 substrate 0.947 CYP2D6 inhibitor 0.051
CYP2D6 substrate 0.991 CYP2E1 substrate 0.256
CYP3A4 inhibitor 0.977 CYP3A4 substrate 1.0


Excretion

Property Value Property Value
T1/2 0.482 CL 2.781


Toxicity

Property Value Property Value
hERG Blockers 0.69 Hepatotoxicity 1.0
Mutagenicity 0.841 Rat Oral Acute Toxicity 0.1
FDAMDD 0.832 Skin Sensitization 0.012
Carcinogenicity 0.003 Eye Corrosion 0.002
Eye Irritation 0.0 Respiratory Toxicity 0.137


Environmental Toxicity

Property Value Property Value
Bioconcentration Factors -1.659 IGC50 5.842
LC50FM 4.725 LC50DM 5.296


Tox21 Pathway

Property Value Property Value
NR-AR 0.183 NR-AR-LBD 0.172
NR-AhR 0.004 NR-Aromatase 0.03
NR-ER 0.546 NR-ER-LBD 0.331
NR-PPAR-gamma 0.181 SR-ARE 0.816
SR-ATAD5 0.492 SR-HSE 0.032
SR-MMP 0.391 SR-p53 0.023


Similar covalent inhibitors

CI004314

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CI002986

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CI000102

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CI000089

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CI003014

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CI000667

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CI002992

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CI003004

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CI003015

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CI003016

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CI002591

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CI002993

Similarity Score: 0.51

CI002994

Similarity Score: 0.51

CI003024

Similarity Score: 0.51

CI003332

Similarity Score: 0.51



Similar covalent drugs

No similar covalent drugs found for this compound.