Compound information
- Natural Products
- ZC2474346
- Molecular Formula
- C29H39BN4O4
- Molecular Weight
- 518.306436128 g/mol
- Structure
-
- IUPAC Name
- N-[(1S)-1-benzyl-2-[[(1R)-3-methyl-1-[(1S,2R,6S,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]amino]-2-oxo-ethyl]pyrazine-2-carboxamide
- InChI
- InChI=1S/C29H39BN4O4/c1-18(2)13-25(30-37-24-16-20-15-23(28(20,3)4)29(24,5)38-30)34-26(35)21(14-19-9-7-6-8-10-19)33-27(36)22-17-31-11-12-32-22/h6-12,17-18,20-21,23-25H,13-16H2,1-5H3,(H,33,36)(H,34,35)/t20-,21+,23+,24+,25+,29-/m1/s1
- InChI Key
- HZCSTPSWJFWZHP-QQYMZXKGSA-N
- SMILES
- CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)c1cnccn1)B1O[C@H]2C[C@H]3C[C@@H](C3(C)C)[C@@]2(C)O1
- Source
- ZINC000252585355
Warheads
- Boronic Acid
-
ADMET Property
Physicochemical Property
Property | Value | Property | Value |
---|---|---|---|
Heavy Atom Count | 38 | Ring Count | 6 |
Heteroatom Count | 9 | Rotatable Bond Count | 9 |
Hydrogen Bond Acceptor Count | 6 | Hydrogen Bond Donor Count | 2 |
Topological Polar Surface Area | 102.44 Å2 | LogP | 5.065 |
LogS | -4.377 | LogD | 4.562 |
Absorption
Property | Value | Property | Value |
---|---|---|---|
Pgp inhibitor | 0.998 | Pgp substrate | 0.545 |
HIA | 0.941 | F20 % | 0.884 |
F30 % | 0.237 | Caco-2 | -5.127 |
MDCK | -5.046 |
Distribution
Property | Value | Property | Value |
---|---|---|---|
BBB Penetration | 0.761 | PPB | 87.695 |
VD | 1.638 | Fu | 1.936 |
Metabolism
Property | Value | Property | Value |
---|---|---|---|
CYP1A2 inhibitor | 0.039 | CYP1A2 substrate | 0.53 |
CYP2A6 substrate | 0.54 | CYP2B6 substrate | 0.568 |
CYP2C19 inhibitor | 0.378 | CYP2C19 substrate | 0.969 |
CYP2C8 substrate | 0.727 | CYP2C9 inhibitor | 0.03 |
CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.077 |
CYP2D6 substrate | 0.705 | CYP2E1 substrate | 0.485 |
CYP3A4 inhibitor | 0.943 | CYP3A4 substrate | 1.0 |
Excretion
Property | Value | Property | Value |
---|---|---|---|
T1/2 | 0.186 | CL | 11.37 |
Toxicity
Property | Value | Property | Value |
---|---|---|---|
hERG Blockers | 0.03 | Hepatotoxicity | 0.901 |
Mutagenicity | 0.031 | Rat Oral Acute Toxicity | 0.914 |
FDAMDD | 0.531 | Skin Sensitization | 0.0 |
Carcinogenicity | 0.025 | Eye Corrosion | 0.114 |
Eye Irritation | 0.943 | Respiratory Toxicity | 0.851 |
Environmental Toxicity
Property | Value | Property | Value |
---|---|---|---|
Bioconcentration Factors | 0.472 | IGC50 | 4.033 |
LC50FM | 5.233 | LC50DM | 4.548 |
Tox21 Pathway
Property | Value | Property | Value |
---|---|---|---|
NR-AR | 0.271 | NR-AR-LBD | 0.319 |
NR-AhR | 0.041 | NR-Aromatase | 0.933 |
NR-ER | 0.219 | NR-ER-LBD | 0.493 |
NR-PPAR-gamma | 0.377 | SR-ARE | 0.63 |
SR-ATAD5 | 0.672 | SR-HSE | 0.815 |
SR-MMP | 0.836 | SR-p53 | 0.533 |