Compound information

Natural Products
ZC1312107
Molecular Formula
C35H48N6O8
Molecular Weight
680.353362496 g/mol
Structure
IUPAC Name
benzyl (E,4S)-4-[[(2S)-4-methyl-2-[[(2S)-3-methyl-2-[[(2S)-2-[(5-methylisoxazole-3-carbonyl)amino]propanoyl]amino]butanoyl]amino]pentanoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate
InChI
InChI=1S/C35H48N6O8/c1-20(2)16-27(39-35(47)30(21(3)4)40-31(43)23(6)37-34(46)28-17-22(5)49-41-28)33(45)38-26(18-25-14-15-36-32(25)44)12-13-29(42)48-19-24-10-8-7-9-11-24/h7-13,17,20-21,23,25-27,30H,14-16,18-19H2,1-6H3,(H,36,44)(H,37,46)(H,38,45)(H,39,47)(H,40,43)/b13-12+/t23-,25-,26+,27-,30-/m0/s1
InChI Key
IDBWWEGDLCFCTD-VNEMRZQUSA-N
SMILES
Cc1cc(C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](/C=C/C(=O)OCc2ccccc2)C[C@@H]2CCNC2=O)C(C)C)no1
Source
ZINC000053683585

Warheads

Acrylate


ADMET Property

Physicochemical Property

Property Value Property Value
Heavy Atom Count 49 Ring Count 3
Heteroatom Count 14 Rotatable Bond Count 17
Hydrogen Bond Acceptor Count 9 Hydrogen Bond Donor Count 5
Topological Polar Surface Area 197.83 Å2 LogP 3.274
LogS -4.909 LogD 3.998


Absorption

Property Value Property Value
Pgp inhibitor 0.001 Pgp substrate 0.982
HIA 0.775 F20 % 0.98
F30 % 0.01 Caco-2 -6.211
MDCK -5.697


Distribution

Property Value Property Value
BBB Penetration 0.0 PPB 96.619
VD 0.576 Fu 1.611


Metabolism

Property Value Property Value
CYP1A2 inhibitor 0.0 CYP1A2 substrate 0.524
CYP2A6 substrate 0.564 CYP2B6 substrate 0.644
CYP2C19 inhibitor 0.047 CYP2C19 substrate 0.998
CYP2C8 substrate 0.783 CYP2C9 inhibitor 0.001
CYP2C9 substrate 1.0 CYP2D6 inhibitor 0.019
CYP2D6 substrate 0.637 CYP2E1 substrate 0.254
CYP3A4 inhibitor 0.008 CYP3A4 substrate 1.0


Excretion

Property Value Property Value
T1/2 0.768 CL 6.116


Toxicity

Property Value Property Value
hERG Blockers 0.104 Hepatotoxicity 0.714
Mutagenicity 0.0 Rat Oral Acute Toxicity 0.818
FDAMDD 0.749 Skin Sensitization 0.012
Carcinogenicity 0.003 Eye Corrosion 0.008
Eye Irritation 0.008 Respiratory Toxicity 0.173


Environmental Toxicity

Property Value Property Value
Bioconcentration Factors -1.515 IGC50 2.889
LC50FM -7.469 LC50DM 3.508


Tox21 Pathway

Property Value Property Value
NR-AR 0.064 NR-AR-LBD 0.309
NR-AhR 0.001 NR-Aromatase 0.825
NR-ER 0.391 NR-ER-LBD 0.439
NR-PPAR-gamma 0.566 SR-ARE 0.808
SR-ATAD5 0.443 SR-HSE 0.254
SR-MMP 0.289 SR-p53 0.11


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