| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA227040
Max Phase: Preclinical
Molecular Formula: C29H50N6O9
Molecular Weight: 626.75
Molecule Type: Protein
Associated Items:
Representations
Canonical SMILES: CC(C)C[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@@H]1CCCN1)C(=O)O
Standard InChI: InChI=1S/C29H50N6O9/c1-15(2)10-19(32-23(36)14-31-25(39)18-8-7-9-30-18)26(40)33-20(11-16(3)4)27(41)34-21(13-24(37)38)28(42)35-22(29(43)44)12-17(5)6/h15-22,30H,7-14H2,1-6H3,(H,31,39)(H,32,36)(H,33,40)(H,34,41)(H,35,42)(H,37,38)(H,43,44)/t18-,19-,20-,21-,22-/m0/s1
Standard InChI Key: GWXBPAMZJOOZQY-YFNVTMOMSA-N
Associated Targets(non-human)
Hypothalamus (44 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: 626.75 | Molecular Weight (Monoisotopic): 626.3639 | AlogP: -0.51 | #Rotatable Bonds: 19 |
| Polar Surface Area: 232.13 | Molecular Species: ZWITTERION | HBA: 8 | HBD: 8 |
| #RO5 Violations: 2 | HBA (Lipinski): 15 | HBD (Lipinski): 8 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 3.59 | CX Basic pKa: 9.50 | CX LogP: -2.99 | CX LogD: -5.81 |
| Aromatic Rings: 0 | Heavy Atoms: 44 | QED Weighted: 0.09 | Np Likeness Score: -0.02 |
References
| 1. Rego JL, Leprince J, Luu-The V, Pelletier G, Tonon MC, Vaudry H.. (2007) Structure-activity relationships of a series of analogs of the endozepine octadecaneuropeptide (ODN(11)(-)(18)) on neurosteroid biosynthesis by hypothalamic explants., 50 (13): [PMID:17550241] [10.1021/jm0610548] |
Source
Source(1):