ID: ALA227041
Chembl Id: CHEMBL227041
PubChem CID: 44425003
Max Phase: Preclinical
Molecular Formula: C38H67N9O11
Molecular Weight: 826.01
Molecule Type: Protein
Associated Items:
Synonyms: Apglldlk | APGLLDLK|CHEMBL227041
Canonical SMILES: CC(C)C[C@H](NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@@H](C)N)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/C38H67N9O11/c1-20(2)15-25(42-30(48)19-41-36(55)29-12-10-14-47(29)37(56)23(7)40)32(51)44-27(17-22(5)6)34(53)46-28(18-31(49)50)35(54)45-26(16-21(3)4)33(52)43-24(38(57)58)11-8-9-13-39/h20-29H,8-19,39-40H2,1-7H3,(H,41,55)(H,42,48)(H,43,52)(H,44,51)(H,45,54)(H,46,53)(H,49,50)(H,57,58)/t23-,24+,25+,26+,27+,28+,29+/m1/s1
Standard InChI Key: GXZVAQQZXDTIIU-KVARLTFLSA-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: 826.01 | Molecular Weight (Monoisotopic): 825.4960 | AlogP: -1.31 | #Rotatable Bonds: 26 |
| Polar Surface Area: 321.55 | Molecular Species: ZWITTERION | HBA: 11 | HBD: 10 |
| #RO5 Violations: 3 | HBA (Lipinski): 20 | HBD (Lipinski): 12 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 3.72 | CX Basic pKa: 13.95 | CX LogP: -6.17 | CX LogD: -6.24 |
| Aromatic Rings: ┄ | Heavy Atoms: 58 | QED Weighted: 0.05 | Np Likeness Score: -0.06 |
| 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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