ID: ALA227361
Chembl Id: CHEMBL227361
Cas Number: 101510-87-6
PubChem CID: 127924
Max Phase: Preclinical
Molecular Formula: C30H55N7O9
Molecular Weight: 657.81
Molecule Type: Protein
Associated Items:
Canonical SMILES: CC(C)C[C@H](NC(=O)CN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)O
Standard InChI: InChI=1S/C30H55N7O9/c1-16(2)11-20(33-24(38)15-32)26(41)35-22(13-18(5)6)28(43)37-23(14-25(39)40)29(44)36-21(12-17(3)4)27(42)34-19(30(45)46)9-7-8-10-31/h16-23H,7-15,31-32H2,1-6H3,(H,33,38)(H,34,42)(H,35,41)(H,36,44)(H,37,43)(H,39,40)(H,45,46)/t19-,20-,21-,22-,23-/m0/s1
Standard InChI Key: UNECOKLPXZTPOD-VUBDRERZSA-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: 657.81 | Molecular Weight (Monoisotopic): 657.4061 | AlogP: -0.80 | #Rotatable Bonds: 23 |
| Polar Surface Area: 272.14 | Molecular Species: ZWITTERION | HBA: 9 | HBD: 9 |
| #RO5 Violations: 2 | HBA (Lipinski): 16 | HBD (Lipinski): 11 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 3.72 | CX Basic pKa: 10.20 | CX LogP: -5.36 | CX LogD: -5.48 |
| Aromatic Rings: ┄ | Heavy Atoms: 46 | QED Weighted: 0.06 | Np Likeness Score: 0.26 |
| 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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