ID: ALA227096
Chembl Id: CHEMBL227096
PubChem CID: 44425002
Max Phase: Preclinical
Molecular Formula: C23H39N5O8
Molecular Weight: 513.59
Molecule Type: Protein
Associated Items:
Canonical SMILES: CC(C)C[C@H](NC(=O)CNC(=O)[C@@H]1CCCN1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)O
Standard InChI: InChI=1S/C23H39N5O8/c1-12(2)8-15(26-18(29)11-25-20(32)14-6-5-7-24-14)21(33)27-16(9-13(3)4)22(34)28-17(23(35)36)10-19(30)31/h12-17,24H,5-11H2,1-4H3,(H,25,32)(H,26,29)(H,27,33)(H,28,34)(H,30,31)(H,35,36)/t14-,15-,16-,17-/m0/s1
Standard InChI Key: DFFGMARTDPJQMV-QAETUUGQSA-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: 513.59 | Molecular Weight (Monoisotopic): 513.2799 | AlogP: -1.04 | #Rotatable Bonds: 15 |
| Polar Surface Area: 203.03 | Molecular Species: ZWITTERION | HBA: 7 | HBD: 7 |
| #RO5 Violations: 2 | HBA (Lipinski): 13 | HBD (Lipinski): 7 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 3.68 | CX Basic pKa: 9.50 | CX LogP: -3.52 | CX LogD: -5.66 |
| Aromatic Rings: ┄ | Heavy Atoms: 36 | QED Weighted: 0.14 | Np Likeness Score: -0.04 |
| 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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