| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA305355
Max Phase: Preclinical
Molecular Formula: C30H48N8O8
Molecular Weight: 648.76
Molecule Type: Protein
Associated Items:
Representations
Canonical SMILES: CC(C)C[C@@H](NC(=O)[C@@H](Cc1ccc(O)cc1)NC(=O)[C@@H](N)CCCN=C(N)N)C(=O)N1CCC[C@@H]1C(=O)N[C@H](C(=O)O)[C@H](C)O
Standard InChI: InChI=1S/C30H48N8O8/c1-16(2)14-22(28(44)38-13-5-7-23(38)27(43)37-24(17(3)39)29(45)46)36-26(42)21(15-18-8-10-19(40)11-9-18)35-25(41)20(31)6-4-12-34-30(32)33/h8-11,16-17,20-24,39-40H,4-7,12-15,31H2,1-3H3,(H,35,41)(H,36,42)(H,37,43)(H,45,46)(H4,32,33,34)/t17-,20-,21+,22+,23+,24-/m0/s1
Standard InChI Key: KKUPPLMEDQDAJX-SPGNEWTCSA-N
Associated Targets(non-human)
Schistocerca gregaria 25 Activities
Molecule Features
| Natural Product: Yes | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Protein | 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: 648.76 | Molecular Weight (Monoisotopic): 648.3595 | AlogP: -1.73 | #Rotatable Bonds: 17 |
| Polar Surface Area: 275.79 | Molecular Species: ZWITTERION | HBA: 9 | HBD: 9 |
| #RO5 Violations: 2 | HBA (Lipinski): 16 | HBD (Lipinski): 12 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 3.68 | CX Basic pKa: 11.23 | CX LogP: -3.23 | CX LogD: -3.61 |
| Aromatic Rings: 1 | Heavy Atoms: 46 | QED Weighted: 0.05 | Np Likeness Score: 0.38 |
References
| 1. Osborne RH, Odell B, Blagbrough IS. (1995) Proctolin and related N-methylated pentapeptides selectively contract locust foregut but not rat ileum, 5 (18): [10.1016/0960-894X(95)00372-Z] |
| 2. Hinton JM, Osborne RH, Odell B, Hammond SJ, Blagbrough IS. (1995) Cycloproctolin and [-Methyl-l-Tyr]-proctolin are potent antagonists of proctolin-induced inositol phosphate production in locust foregut homogenates, 5 (24): [10.1016/0960-894X(95)00527-0] |
Source
Source(1):