| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA65750
Max Phase: Preclinical
Molecular Formula: C31H50N8O8
Molecular Weight: 662.79
Molecule Type: Protein
Associated Items:
Representations
Canonical SMILES: CC(C)C[C@H](C(=O)N1CCC[C@@H]1C(=O)N[C@H](C(=O)O)[C@H](C)O)N(C)C(=O)[C@@H](Cc1ccc(O)cc1)NC(=O)[C@@H](N)CCCN=C(N)N
Standard InChI: InChI=1S/C31H50N8O8/c1-17(2)15-24(29(45)39-14-6-8-23(39)27(43)37-25(18(3)40)30(46)47)38(4)28(44)22(16-19-9-11-20(41)12-10-19)36-26(42)21(32)7-5-13-35-31(33)34/h9-12,17-18,21-25,40-41H,5-8,13-16,32H2,1-4H3,(H,36,42)(H,37,43)(H,46,47)(H4,33,34,35)/t18-,21-,22+,23+,24+,25-/m0/s1
Standard InChI Key: WSQWLXXHWTYRMQ-UTJYPEIASA-N
Associated Targets(non-human)
Schistocerca gregaria 25 Activities
Molecule Features
| Natural Product: No | 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: 662.79 | Molecular Weight (Monoisotopic): 662.3752 | AlogP: -1.39 | #Rotatable Bonds: 17 |
| Polar Surface Area: 267.00 | Molecular Species: ZWITTERION | HBA: 9 | HBD: 8 |
| #RO5 Violations: 2 | HBA (Lipinski): 16 | HBD (Lipinski): 11 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 3.59 | CX Basic pKa: 11.26 | CX LogP: -3.01 | CX LogD: -3.39 |
| Aromatic Rings: 1 | Heavy Atoms: 47 | QED Weighted: 0.05 | Np Likeness Score: 0.35 |
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] |
Source
Source(1):