Compound information

Natural Products
ZC2458551
Molecular Formula
C26H41N3O5
Molecular Weight
475.304621412 g/mol
Structure
IUPAC Name
benzyl N-[(1R)-1-[[(1R)-1-[[(1R)-1-formyl-3-methyl-butyl]carbamoyl]-3-methyl-butyl]carbamoyl]-3-methyl-butyl]carbamate
InChI
InChI=1S/C26H41N3O5/c1-17(2)12-21(15-30)27-24(31)22(13-18(3)4)28-25(32)23(14-19(5)6)29-26(33)34-16-20-10-8-7-9-11-20/h7-11,15,17-19,21-23H,12-14,16H2,1-6H3,(H,27,31)(H,28,32)(H,29,33)/t21-,22-,23-/m1/s1
InChI Key
TZYWCYJVHRLUCT-DNVJHFABSA-N
SMILES
CC(C)C[C@H](C=O)NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)OCc1ccccc1
Source
ZINC000028338288

Warheads

Carbamate
Aldehydic carbonyl


ADMET Property

Physicochemical Property

Property Value Property Value
Heavy Atom Count 34 Ring Count 1
Heteroatom Count 8 Rotatable Bond Count 14
Hydrogen Bond Acceptor Count 5 Hydrogen Bond Donor Count 3
Topological Polar Surface Area 113.6 Å2 LogP 4.585
LogS -4.047 LogD 5.268


Absorption

Property Value Property Value
Pgp inhibitor 0.995 Pgp substrate 0.124
HIA 0.961 F20 % 0.992
F30 % 0.871 Caco-2 -4.779
MDCK -4.828


Distribution

Property Value Property Value
BBB Penetration 0.065 PPB 55.82
VD 0.811 Fu 1.656


Metabolism

Property Value Property Value
CYP1A2 inhibitor 0.004 CYP1A2 substrate 0.475
CYP2A6 substrate 0.22 CYP2B6 substrate 0.342
CYP2C19 inhibitor 0.751 CYP2C19 substrate 0.523
CYP2C8 substrate 0.583 CYP2C9 inhibitor 0.345
CYP2C9 substrate 1.0 CYP2D6 inhibitor 0.151
CYP2D6 substrate 0.224 CYP2E1 substrate 0.328
CYP3A4 inhibitor 0.96 CYP3A4 substrate 1.0


Excretion

Property Value Property Value
T1/2 0.835 CL 5.467


Toxicity

Property Value Property Value
hERG Blockers 0.003 Hepatotoxicity 0.967
Mutagenicity 0.379 Rat Oral Acute Toxicity 0.847
FDAMDD 0.101 Skin Sensitization 0.921
Carcinogenicity 0.214 Eye Corrosion 0.005
Eye Irritation 0.032 Respiratory Toxicity 0.032


Environmental Toxicity

Property Value Property Value
Bioconcentration Factors -1.39 IGC50 3.36
LC50FM 4.559 LC50DM 4.816


Tox21 Pathway

Property Value Property Value
NR-AR 0.278 NR-AR-LBD 0.404
NR-AhR 0.006 NR-Aromatase 0.039
NR-ER 0.385 NR-ER-LBD 0.362
NR-PPAR-gamma 0.346 SR-ARE 0.565
SR-ATAD5 0.268 SR-HSE 0.044
SR-MMP 0.031 SR-p53 0.068


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