| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA272112
Max Phase: Preclinical
Molecular Formula: C28H30N6O8
Molecular Weight: 578.58
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Nc1nc(N)c(CCCC(c2ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc2)C(O)c2nc3ccccc3o2)c(=O)[nH]1
Standard InChI: InChI=1S/C28H30N6O8/c29-23-17(25(39)34-28(30)33-23)5-3-4-16(22(37)26-32-18-6-1-2-7-20(18)42-26)14-8-10-15(11-9-14)24(38)31-19(27(40)41)12-13-21(35)36/h1-2,6-11,16,19,22,37H,3-5,12-13H2,(H,31,38)(H,35,36)(H,40,41)(H5,29,30,33,34,39)/t16?,19-,22?/m0/s1
Standard InChI Key: AEBOOIADEBQAJC-UEUGHCDMSA-N
Associated Targets(Human)
GAR transformylase 531 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 578.58 | Molecular Weight (Monoisotopic): 578.2125 | AlogP: 1.96 | #Rotatable Bonds: 13 |
| Polar Surface Area: 247.75 | Molecular Species: ACID | HBA: 10 | HBD: 7 |
| #RO5 Violations: 2 | HBA (Lipinski): 14 | HBD (Lipinski): 9 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 3.25 | CX Basic pKa: | CX LogP: 1.07 | CX LogD: -5.59 |
| Aromatic Rings: 4 | Heavy Atoms: 42 | QED Weighted: 0.12 | Np Likeness Score: -0.12 |
References
| 1. Maryanoff BE, Costanzo MJ.. (2008) Inhibitors of proteases and amide hydrolases that employ an alpha-ketoheterocycle as a key enabling functionality., 16 (4): [PMID:18053726] [10.1016/j.bmc.2007.11.015] |
Source
Source(1):