Compound information

Natural Products
ZC2994621
Molecular Formula
C43H64N6O9
Molecular Weight
808.473477628 g/mol
Structure
IUPAC Name
benzyl N-[(1S)-1-[[(1S)-1-[[3-[[(2S)-2-[[(2S)-2-(benzyloxycarbonylamino)-4-methyl-pentanoyl]amino]-4-methyl-pentanoyl]amino]-2-oxo-propyl]carbamoyl]-3-methyl-butyl]carbamoyl]-3-methyl-butyl]carbamate
InChI
InChI=1S/C43H64N6O9/c1-27(2)19-34(46-40(53)36(21-29(5)6)48-42(55)57-25-31-15-11-9-12-16-31)38(51)44-23-33(50)24-45-39(52)35(20-28(3)4)47-41(54)37(22-30(7)8)49-43(56)58-26-32-17-13-10-14-18-32/h9-18,27-30,34-37H,19-26H2,1-8H3,(H,44,51)(H,45,52)(H,46,53)(H,47,54)(H,48,55)(H,49,56)/t34-,35-,36-,37-/m0/s1
InChI Key
JTVCWQUNPMKMER-BQYLNSIHSA-N
SMILES
CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1
Source
ZINC000095607755

Warheads

Carbonyl
Carbamate
Carbamate


ADMET Property

Physicochemical Property

Property Value Property Value
Heavy Atom Count 58 Ring Count 2
Heteroatom Count 15 Rotatable Bond Count 24
Hydrogen Bond Acceptor Count 9 Hydrogen Bond Donor Count 6
Topological Polar Surface Area 210.13 Å2 LogP 5.802
LogS -3.989 LogD 5.366


Absorption

Property Value Property Value
Pgp inhibitor 0.99 Pgp substrate 0.218
HIA 0.022 F20 % 0.988
F30 % 0.0 Caco-2 -5.238
MDCK -5.072


Distribution

Property Value Property Value
BBB Penetration 0.0 PPB 92.125
VD 1.035 Fu 1.78


Metabolism

Property Value Property Value
CYP1A2 inhibitor 0.0 CYP1A2 substrate 0.596
CYP2A6 substrate 0.376 CYP2B6 substrate 0.582
CYP2C19 inhibitor 0.172 CYP2C19 substrate 0.977
CYP2C8 substrate 0.76 CYP2C9 inhibitor 0.064
CYP2C9 substrate 0.979 CYP2D6 inhibitor 0.021
CYP2D6 substrate 0.395 CYP2E1 substrate 0.357
CYP3A4 inhibitor 0.189 CYP3A4 substrate 1.0


Excretion

Property Value Property Value
T1/2 0.943 CL 4.022


Toxicity

Property Value Property Value
hERG Blockers 0.018 Hepatotoxicity 0.982
Mutagenicity 0.057 Rat Oral Acute Toxicity 0.959
FDAMDD 0.248 Skin Sensitization 0.0
Carcinogenicity 0.002 Eye Corrosion 0.007
Eye Irritation 0.0 Respiratory Toxicity 0.02


Environmental Toxicity

Property Value Property Value
Bioconcentration Factors -1.552 IGC50 4.364
LC50FM 3.934 LC50DM 5.248


Tox21 Pathway

Property Value Property Value
NR-AR 0.113 NR-AR-LBD 0.265
NR-AhR 0.004 NR-Aromatase 0.339
NR-ER 0.356 NR-ER-LBD 0.342
NR-PPAR-gamma 0.588 SR-ARE 0.766
SR-ATAD5 0.372 SR-HSE 0.546
SR-MMP 0.899 SR-p53 0.398


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