| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2259930
Max Phase: Preclinical
Molecular Formula: C33H34N4O6
Molecular Weight: 582.66
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(CC(=O)NCC2c3[nH]c4ccccc4c3CC3C(=O)N(CCc4ccc(OC)c(OC)c4)C(=O)N32)cc1
Standard InChI: InChI=1S/C33H34N4O6/c1-41-22-11-8-20(9-12-22)17-30(38)34-19-27-31-24(23-6-4-5-7-25(23)35-31)18-26-32(39)36(33(40)37(26)27)15-14-21-10-13-28(42-2)29(16-21)43-3/h4-13,16,26-27,35H,14-15,17-19H2,1-3H3,(H,34,38)
Standard InChI Key: ZVRXSAFMIKPNDF-UHFFFAOYSA-N
Associated Targets(non-human)
Probable L-lysine-epsilon aminotransferase 60 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: 582.66 | Molecular Weight (Monoisotopic): 582.2478 | AlogP: 4.03 | #Rotatable Bonds: 10 |
| Polar Surface Area: 113.20 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 10 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 13.26 | CX Basic pKa: | CX LogP: 3.45 | CX LogD: 3.45 |
| Aromatic Rings: 4 | Heavy Atoms: 43 | QED Weighted: 0.27 | Np Likeness Score: -0.40 |
References
| 1. Dube D, Tripathi SM, Ramachandran R. (2008) Identification of in vitro inhibitors of Mycobacterium tuberculosis Lysine -aminotransferase by pharmacophore mapping and three-dimensional flexible searches, 17 (2): [10.1007/s00044-007-9048-1] |
Source
Source(1):