Compound information
- Natural Products
- NACP92903
- Molecular Formula
- C52H84N12O15S
- Molecular Weight
- 1148.589980988 g/mol
- Structure
-
- IUPAC Name
- 3-[[2-[[2-[[6-amino-2-[[1-[2-[[2-[[6-amino-2-[(2-amino-4-methylsulfanyl-butanoyl)amino]hexanoyl]amino]acetyl]amino]-3-carboxy-propanoyl]pyrrolidine-2-carbonyl]amino]hexanoyl]amino]-3-methyl-butanoyl]amino]-3-methyl-pentanoyl]amino]-4-[[1-formyl-2-(4-hydroxyphenyl)ethyl]amino]-4-oxo-butanoic acid
- InChI
- InChI=1S/C52H84N12O15S/c1-6-30(4)44(51(78)61-37(25-41(68)69)48(75)57-32(28-65)24-31-15-17-33(66)18-16-31)63-50(77)43(29(2)3)62-47(74)36(13-8-10-21-54)60-49(76)39-14-11-22-64(39)52(79)38(26-42(70)71)58-40(67)27-56-46(73)35(12-7-9-20-53)59-45(72)34(55)19-23-80-5/h15-18,28-30,32,34-39,43-44,66H,6-14,19-27,53-55H2,1-5H3,(H,56,73)(H,57,75)(H,58,67)(H,59,72)(H,60,76)(H,61,78)(H,62,74)(H,63,77)(H,68,69)(H,70,71)
- InChI Key
- OADJURFAGVHFQN-UHFFFAOYSA-N
- SMILES
- O=CC(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C1N(C(=O)C(NC(=O)CNC(=O)C(NC(=O)C(N)CCSC)CCCCN)CC(=O)O)CCC1)CCCCN)C(C)C)C(C)CC)CC(=O)O)CC2=CC=C(O)C=C2
- CAS
- SuperClass
- Organic acids and derivatives
- Class
- Carboxylic acids and derivatives
- SubClass
- Amino acids, peptides, and analogues
- Source
- CNP0243276
Warheads
- Aldehydic carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 80 | Ring Count | 2 |
| Heteroatom Count | 28 | Rotatable Bond Count | 38 |
| Hydrogen Bond Acceptor Count | 17 | Hydrogen Bond Donor Count | 14 |
| Topological Polar Surface Area | 443.07 Å2 | LogP | -2.261 |
| LogS | -2.463 | LogD | -2.014 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.631 | Pgp substrate | 1.0 |
| HIA | 0.0 | F20 % | 0.085 |
| F30 % | 0.0 | Caco-2 | -8.225 |
| MDCK | -7.177 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.0 | PPB | 34.32 |
| VD | 0.385 | Fu | 0.357 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.0 | CYP1A2 substrate | 0.294 |
| CYP2A6 substrate | 0.197 | CYP2B6 substrate | 0.166 |
| CYP2C19 inhibitor | 0.0 | CYP2C19 substrate | 0.041 |
| CYP2C8 substrate | 0.097 | CYP2C9 inhibitor | 0.0 |
| CYP2C9 substrate | 0.085 | CYP2D6 inhibitor | 0.0 |
| CYP2D6 substrate | 0.047 | CYP2E1 substrate | 0.326 |
| CYP3A4 inhibitor | 0.011 | CYP3A4 substrate | 0.052 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.961 | CL | 2.067 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.003 | Hepatotoxicity | 0.049 |
| Mutagenicity | 0.44 | Rat Oral Acute Toxicity | 0.093 |
| FDAMDD | 0.213 | Skin Sensitization | 0.018 |
| Carcinogenicity | 0.0 | Eye Corrosion | 0.0 |
| Eye Irritation | 0.0 | Respiratory Toxicity | 0.063 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | -6.497 | IGC50 | 1.326 |
| LC50FM | -38.392 | LC50DM | -2.851 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.541 | NR-AR-LBD | 0.241 |
| NR-AhR | 0.0 | NR-Aromatase | 0.031 |
| NR-ER | 0.472 | NR-ER-LBD | 0.411 |
| NR-PPAR-gamma | 0.585 | SR-ARE | 0.854 |
| SR-ATAD5 | 0.163 | SR-HSE | 0.01 |
| SR-MMP | 0.039 | SR-p53 | 0.322 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.