ID: ALA390997
Chembl Id: CHEMBL390997
PubChem CID: 44424999
Max Phase: Preclinical
Molecular Formula: C25H46N8O6
Molecular Weight: 554.69
Molecule Type: Protein
Associated Items:
Canonical SMILES: CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCCNC(=N)N)C(=O)O
Standard InChI: InChI=1S/C25H46N8O6/c1-14(2)11-17(21(35)32-18(24(38)39)12-15(3)4)31-20(34)13-30-22(36)19-8-6-10-33(19)23(37)16(26)7-5-9-29-25(27)28/h14-19H,5-13,26H2,1-4H3,(H,30,36)(H,31,34)(H,32,35)(H,38,39)(H4,27,28,29)/t16-,17-,18-,19-/m0/s1
Standard InChI Key: DUXBUKLAJRZHJQ-VJANTYMQSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 554.69 | Molecular Weight (Monoisotopic): 554.3540 | AlogP: -1.17 | #Rotatable Bonds: 16 |
| Polar Surface Area: 232.83 | Molecular Species: ZWITTERION | HBA: 7 | HBD: 8 |
| #RO5 Violations: 2 | HBA (Lipinski): 14 | HBD (Lipinski): 10 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 4.14 | CX Basic pKa: 11.84 | CX LogP: -3.08 | CX LogD: -3.59 |
| Aromatic Rings: ┄ | Heavy Atoms: 39 | QED Weighted: 0.07 | Np Likeness Score: -0.12 |
| 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] |
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