| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2426324
Max Phase: Preclinical
Molecular Formula: C37H48N4O7
Molecular Weight: 660.81
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc([C@@H]2NC(=O)[C@@H](Cc3c[nH]c4ccccc34)N(C)C(=O)[C@H](C)NC(=O)[C@@H](C)C/C(C)=C/[C@@H](C)[C@@H](C)OC(=O)[C@H]2OC)cc1
Standard InChI: InChI=1S/C37H48N4O7/c1-21-17-22(2)25(5)48-37(45)33(47-8)32(26-13-15-28(46-7)16-14-26)40-35(43)31(19-27-20-38-30-12-10-9-11-29(27)30)41(6)36(44)24(4)39-34(42)23(3)18-21/h9-17,20,22-25,31-33,38H,18-19H2,1-8H3,(H,39,42)(H,40,43)/b21-17+/t22-,23+,24+,25-,31-,32+,33+/m1/s1
Standard InChI Key: XHOMIJFVUADYCJ-YBDRHRLDSA-N
Associated Targets(non-human)
Toxoplasma gondii 4585 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: 660.81 | Molecular Weight (Monoisotopic): 660.3523 | AlogP: 4.48 | #Rotatable Bonds: 5 |
| Polar Surface Area: 139.06 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 3 |
| #RO5 Violations: 1 | HBA (Lipinski): 11 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 11.19 | CX Basic pKa: | CX LogP: 4.28 | CX LogD: 4.28 |
| Aromatic Rings: 3 | Heavy Atoms: 48 | QED Weighted: 0.27 | Np Likeness Score: 1.43 |
References
| 1. Ma CI, Diraviyam K, Maier ME, Sept D, Sibley LD.. (2013) Synthetic chondramide A analogues stabilize filamentous actin and block invasion by Toxoplasma gondii., 76 (9): [PMID:24020843] [10.1021/np400196w] |
Source
Source(1):