Compound information

Natural Products
ZC488748
Molecular Formula
C17H24N2O5
Molecular Weight
336.168521868 g/mol
Structure
IUPAC Name
(2S)-2-[[(2R)-2-(benzyloxycarbonylamino)-4-methyl-pentanoyl]amino]propanoic acid
InChI
InChI=1S/C17H24N2O5/c1-11(2)9-14(15(20)18-12(3)16(21)22)19-17(23)24-10-13-7-5-4-6-8-13/h4-8,11-12,14H,9-10H2,1-3H3,(H,18,20)(H,19,23)(H,21,22)/t12-,14+/m0/s1
InChI Key
CWMXJBNCYBDNTJ-GXTWGEPZSA-N
SMILES
CC(C)C[C@@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](C)C(=O)O
Source
ZINC000001576108

Warheads

Carbamate


ADMET Property

Physicochemical Property

Property Value Property Value
Heavy Atom Count 24 Ring Count 1
Heteroatom Count 7 Rotatable Bond Count 8
Hydrogen Bond Acceptor Count 4 Hydrogen Bond Donor Count 3
Topological Polar Surface Area 104.73 Å2 LogP 2.226
LogS -3.134 LogD 1.624


Absorption

Property Value Property Value
Pgp inhibitor 0.0 Pgp substrate 0.003
HIA 0.911 F20 % 0.993
F30 % 0.897 Caco-2 -6.102
MDCK -5.542


Distribution

Property Value Property Value
BBB Penetration 0.954 PPB 69.633
VD 0.383 Fu 0.881


Metabolism

Property Value Property Value
CYP1A2 inhibitor 0.003 CYP1A2 substrate 0.665
CYP2A6 substrate 0.273 CYP2B6 substrate 0.394
CYP2C19 inhibitor 0.146 CYP2C19 substrate 0.88
CYP2C8 substrate 0.65 CYP2C9 inhibitor 0.02
CYP2C9 substrate 1.0 CYP2D6 inhibitor 0.006
CYP2D6 substrate 0.27 CYP2E1 substrate 0.231
CYP3A4 inhibitor 0.011 CYP3A4 substrate 0.981


Excretion

Property Value Property Value
T1/2 0.862 CL 2.642


Toxicity

Property Value Property Value
hERG Blockers 0.007 Hepatotoxicity 0.252
Mutagenicity 0.007 Rat Oral Acute Toxicity 0.146
FDAMDD 0.021 Skin Sensitization 0.0
Carcinogenicity 0.013 Eye Corrosion 0.002
Eye Irritation 0.041 Respiratory Toxicity 0.002


Environmental Toxicity

Property Value Property Value
Bioconcentration Factors -0.357 IGC50 2.415
LC50FM 3.507 LC50DM 4.512


Tox21 Pathway

Property Value Property Value
NR-AR 0.345 NR-AR-LBD 0.391
NR-AhR 0.004 NR-Aromatase 0.034
NR-ER 0.399 NR-ER-LBD 0.345
NR-PPAR-gamma 0.493 SR-ARE 0.066
SR-ATAD5 0.28 SR-HSE 0.052
SR-MMP 0.009 SR-p53 0.026


Similar covalent inhibitors

CI000102

Similarity Score: 0.71

CI006844

Similarity Score: 0.64

CI001971

Similarity Score: 0.64

CI001985

Similarity Score: 0.64

CI002024

Similarity Score: 0.64

CI006112

Similarity Score: 0.62

CI001975

Similarity Score: 0.61

CI000108

Similarity Score: 0.60

CI000115

Similarity Score: 0.60

CI000106

Similarity Score: 0.59

CI000110

Similarity Score: 0.59

CI004298

Similarity Score: 0.59

CI001454

Similarity Score: 0.59

CI000107

Similarity Score: 0.58

CI000418

Similarity Score: 0.58

CI002007

Similarity Score: 0.58

CI000109

Similarity Score: 0.57

CI000111

Similarity Score: 0.57

CI000112

Similarity Score: 0.57

CI000118

Similarity Score: 0.57

CI006089

Similarity Score: 0.57

CI002271

Similarity Score: 0.57

CI002274

Similarity Score: 0.57

CI000116

Similarity Score: 0.56

CI000117

Similarity Score: 0.56

CI006115

Similarity Score: 0.56

CI006099

Similarity Score: 0.55

CI001914

Similarity Score: 0.54

CI003014

Similarity Score: 0.54

CI000114

Similarity Score: 0.53

CI000667

Similarity Score: 0.53

CI000113

Similarity Score: 0.52

CI000119

Similarity Score: 0.52

CI000219

Similarity Score: 0.52

CI006828

Similarity Score: 0.52

CI006843

Similarity Score: 0.52

CI006848

Similarity Score: 0.52

CI006853

Similarity Score: 0.52

CI006854

Similarity Score: 0.52

CI006856

Similarity Score: 0.52

CI001359

Similarity Score: 0.52

CI001952

Similarity Score: 0.52

CI002174

Similarity Score: 0.52

CI002986

Similarity Score: 0.52

CI003017

Similarity Score: 0.52

CI001965

Similarity Score: 0.51



Similar covalent drugs

No similar covalent drugs found for this compound.