Compound information
- Natural Products
- ZC251410
- Molecular Formula
- C30H39N9O6
- Molecular Weight
- 621.302329968 g/mol
- Structure
-
- IUPAC Name
- benzyl N-[(1S)-4-guanidino-1-[[(1R)-4-guanidino-1-[(4-methyl-2-oxo-chromen-7-yl)carbamoyl]butyl]carbamoyl]butyl]carbamate
- InChI
- InChI=1S/C30H39N9O6/c1-18-15-25(40)45-24-16-20(11-12-21(18)24)37-26(41)22(9-5-13-35-28(31)32)38-27(42)23(10-6-14-36-29(33)34)39-30(43)44-17-19-7-3-2-4-8-19/h2-4,7-8,11-12,15-16,22-23H,5-6,9-10,13-14,17H2,1H3,(H,37,41)(H,38,42)(H,39,43)(H4,31,32,35)(H4,33,34,36)/t22-,23+/m1/s1
- InChI Key
- DLELKZFCVLJXKZ-PKTZIBPZSA-N
- SMILES
- Cc1cc(=O)oc2cc(NC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)OCc3ccccc3)ccc12
- Source
- ZINC000060291807
Warheads
- Carbamate
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 45 | Ring Count | 3 |
| Heteroatom Count | 15 | Rotatable Bond Count | 15 |
| Hydrogen Bond Acceptor Count | 8 | Hydrogen Bond Donor Count | 7 |
| Topological Polar Surface Area | 255.54 Å2 | LogP | 1.031 |
| LogS | -3.408 | LogD | 0.238 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.293 | Pgp substrate | 1.0 |
| HIA | 0.03 | F20 % | 0.852 |
| F30 % | 0.001 | Caco-2 | -6.169 |
| MDCK | -5.614 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.113 | PPB | 82.711 |
| VD | 0.775 | Fu | 0.726 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.0 | CYP1A2 substrate | 0.677 |
| CYP2A6 substrate | 0.523 | CYP2B6 substrate | 0.579 |
| CYP2C19 inhibitor | 0.02 | CYP2C19 substrate | 0.96 |
| CYP2C8 substrate | 0.845 | CYP2C9 inhibitor | 0.028 |
| CYP2C9 substrate | 0.025 | CYP2D6 inhibitor | 0.1 |
| CYP2D6 substrate | 0.831 | CYP2E1 substrate | 0.131 |
| CYP3A4 inhibitor | 0.022 | CYP3A4 substrate | 0.81 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.068 | CL | 2.438 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.897 | Hepatotoxicity | 0.276 |
| Mutagenicity | 0.003 | Rat Oral Acute Toxicity | 0.069 |
| FDAMDD | 0.772 | Skin Sensitization | 0.487 |
| Carcinogenicity | 0.0 | Eye Corrosion | 0.001 |
| Eye Irritation | 0.0 | Respiratory Toxicity | 0.882 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | -2.09 | IGC50 | 2.956 |
| LC50FM | -6.773 | LC50DM | 1.935 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.387 | NR-AR-LBD | 0.255 |
| NR-AhR | 0.153 | NR-Aromatase | 0.012 |
| NR-ER | 0.464 | NR-ER-LBD | 0.391 |
| NR-PPAR-gamma | 0.643 | SR-ARE | 0.482 |
| SR-ATAD5 | 0.605 | SR-HSE | 0.152 |
| SR-MMP | 0.02 | SR-p53 | 0.779 |
Similar covalent drugs
No similar covalent drugs found for this compound.