| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2426327
Max Phase: Preclinical
Molecular Formula: C37H48N4O7
Molecular Weight: 660.81
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CO[C@@H]1C(=O)O[C@H](C)[C@H](C)/C=C(\C)C[C@H](C)C(=O)N[C@@H](C)C(=O)N(C)[C@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H]1c1ccc(CO)cc1
Standard InChI: InChI=1S/C37H48N4O7/c1-21-16-22(2)25(5)48-37(46)33(47-7)32(27-14-12-26(20-42)13-15-27)40-35(44)31(18-28-19-38-30-11-9-8-10-29(28)30)41(6)36(45)24(4)39-34(43)23(3)17-21/h8-16,19,22-25,31-33,38,42H,17-18,20H2,1-7H3,(H,39,43)(H,40,44)/b21-16+/t22-,23+,24+,25-,31-,32+,33+/m1/s1
Standard InChI Key: LQIDJNIWOHLXSU-QEOAIGJMSA-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: 3.96 | #Rotatable Bonds: 5 |
| Polar Surface Area: 150.06 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 4 |
| #RO5 Violations: 1 | HBA (Lipinski): 11 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 11.22 | CX Basic pKa: | CX LogP: 3.67 | CX LogD: 3.67 |
| Aromatic Rings: 3 | Heavy Atoms: 48 | QED Weighted: 0.24 | Np Likeness Score: 1.56 |
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):