| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA316746
Max Phase: Preclinical
Molecular Formula: C30H46N8O7
Molecular Weight: 630.75
Molecule Type: Protein
Associated Items:
Representations
Canonical SMILES: CC(C)C[C@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H]([C@H](C)O)NC(=O)[C@@H]2CCCN2C1=O
Standard InChI: InChI=1S/C30H46N8O7/c1-16(2)14-22-29(45)38-13-5-7-23(38)27(43)37-24(17(3)39)28(44)34-20(6-4-12-33-30(31)32)25(41)35-21(26(42)36-22)15-18-8-10-19(40)11-9-18/h8-11,16-17,20-24,39-40H,4-7,12-15H2,1-3H3,(H,34,44)(H,35,41)(H,36,42)(H,37,43)(H4,31,32,33)/t17-,20-,21-,22+,23-,24-/m0/s1
Standard InChI Key: NEACASTUCCUBTA-ALBNKXJUSA-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: 630.75 | Molecular Weight (Monoisotopic): 630.3489 | AlogP: -1.64 | #Rotatable Bonds: 9 |
| Polar Surface Area: 241.57 | Molecular Species: BASE | HBA: 8 | HBD: 8 |
| #RO5 Violations: 2 | HBA (Lipinski): 15 | HBD (Lipinski): 10 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 9.43 | CX Basic pKa: 10.38 | CX LogP: -1.95 | CX LogD: -3.48 |
| Aromatic Rings: 1 | Heavy Atoms: 45 | QED Weighted: 0.09 | Np Likeness Score: 1.32 |
References
| 1. 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):