| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA388796
Max Phase: Preclinical
Molecular Formula: C40H74N12O9
Molecular Weight: 867.11
Molecule Type: Protein
Associated Items:
Representations
Canonical SMILES: CC(C)C[C@H](NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)O
Standard InChI: InChI=1S/C40H74N12O9/c1-22(2)18-28(48-32(53)21-46-37(58)31-14-11-17-52(31)38(59)26(42)12-10-16-45-40(43)44)35(56)51-29(19-23(3)4)34(55)47-25(7)33(54)50-30(20-24(5)6)36(57)49-27(39(60)61)13-8-9-15-41/h22-31H,8-21,41-42H2,1-7H3,(H,46,58)(H,47,55)(H,48,53)(H,49,57)(H,50,54)(H,51,56)(H,60,61)(H4,43,44,45)/t25-,26-,27-,28-,29-,30-,31-/m0/s1
Standard InChI Key: VGDPWMHECVGJAE-XIJWKTHWSA-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: 867.11 | Molecular Weight (Monoisotopic): 866.5702 | AlogP: -1.52 | #Rotatable Bonds: 28 |
| Polar Surface Area: 346.15 | Molecular Species: ZWITTERION | HBA: 11 | HBD: 12 |
| #RO5 Violations: 3 | HBA (Lipinski): 21 | HBD (Lipinski): 15 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 3.94 | CX Basic pKa: 11.61 | CX LogP: -3.69 | CX LogD: -6.68 |
| Aromatic Rings: 0 | Heavy Atoms: 61 | QED Weighted: 0.02 | Np Likeness Score: 0.00 |
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):