Compound information
- Natural Products
- ZC1313121
- Molecular Formula
- C30H39N9O4
- Molecular Weight
- 589.312500728 g/mol
- Structure
-
- IUPAC Name
- benzyl N-[(1S)-4-guanidino-1-[[(1S)-4-guanidino-1-(2-naphthylcarbamoyl)butyl]carbamoyl]butyl]carbamate
- InChI
- InChI=1S/C30H39N9O4/c31-28(32)35-16-6-12-24(26(40)37-23-15-14-21-10-4-5-11-22(21)18-23)38-27(41)25(13-7-17-36-29(33)34)39-30(42)43-19-20-8-2-1-3-9-20/h1-5,8-11,14-15,18,24-25H,6-7,12-13,16-17,19H2,(H,37,40)(H,38,41)(H,39,42)(H4,31,32,35)(H4,33,34,36)/t24-,25-/m0/s1
- InChI Key
- QOCSAYREMKOPJF-DQEYMECFSA-N
- SMILES
- N=C(N)NCCC[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)Nc1ccc2ccccc2c1
- Source
- ZINC000071788435
Warheads
- Carbamate
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 43 | Ring Count | 3 |
| Heteroatom Count | 13 | Rotatable Bond Count | 15 |
| Hydrogen Bond Acceptor Count | 6 | Hydrogen Bond Donor Count | 9 |
| Topological Polar Surface Area | 220.33 Å2 | LogP | 1.21 |
| LogS | -3.524 | LogD | 2.246 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.002 | Pgp substrate | 1.0 |
| HIA | 0.0 | F20 % | 0.0 |
| F30 % | 0.0 | Caco-2 | -6.427 |
| MDCK | -5.763 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.517 | PPB | 84.464 |
| VD | 1.44 | Fu | 0.787 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.019 | CYP1A2 substrate | 0.693 |
| CYP2A6 substrate | 0.613 | CYP2B6 substrate | 0.576 |
| CYP2C19 inhibitor | 0.166 | CYP2C19 substrate | 0.924 |
| CYP2C8 substrate | 0.853 | CYP2C9 inhibitor | 0.117 |
| CYP2C9 substrate | 0.888 | CYP2D6 inhibitor | 0.705 |
| CYP2D6 substrate | 0.986 | CYP2E1 substrate | 0.183 |
| CYP3A4 inhibitor | 0.059 | CYP3A4 substrate | 0.985 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.518 | CL | 4.555 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.955 | Hepatotoxicity | 0.131 |
| Mutagenicity | 0.023 | Rat Oral Acute Toxicity | 0.136 |
| FDAMDD | 0.617 | Skin Sensitization | 0.082 |
| Carcinogenicity | 0.004 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.0 | Respiratory Toxicity | 0.784 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | -1.88 | IGC50 | 3.502 |
| LC50FM | -2.094 | LC50DM | -3.811 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.298 | NR-AR-LBD | 0.26 |
| NR-AhR | 0.402 | NR-Aromatase | 0.029 |
| NR-ER | 0.487 | NR-ER-LBD | 0.456 |
| NR-PPAR-gamma | 0.698 | SR-ARE | 0.761 |
| SR-ATAD5 | 0.668 | SR-HSE | 0.31 |
| SR-MMP | 0.487 | SR-p53 | 0.79 |
Similar covalent drugs
No similar covalent drugs found for this compound.