ID: ALA414958
Chembl Id: CHEMBL414958
PubChem CID: 16733039
Max Phase: Preclinical
Molecular Formula: C38H68N12O11
Molecular Weight: 869.03
Molecule Type: Protein
Associated Items:
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](CC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)O
Standard InChI: InChI=1S/C38H68N12O11/c1-20(2)16-25(46-29(51)19-44-35(58)28-12-9-15-50(28)36(59)23(40)10-8-14-43-38(41)42)33(56)48-26(17-21(3)4)34(57)49-27(18-30(52)53)32(55)45-22(5)31(54)47-24(37(60)61)11-6-7-13-39/h20-28H,6-19,39-40H2,1-5H3,(H,44,58)(H,45,55)(H,46,51)(H,47,54)(H,48,56)(H,49,57)(H,52,53)(H,60,61)(H4,41,42,43)/t22-,23-,24-,25-,26-,27-,28-/m0/s1
Standard InChI Key: BTBKRHLIJVVZQF-RMIXPHLWSA-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: 869.03 | Molecular Weight (Monoisotopic): 868.5131 | AlogP: -3.09 | #Rotatable Bonds: 28 |
| Polar Surface Area: 383.45 | Molecular Species: ZWITTERION | HBA: 12 | HBD: 13 |
| #RO5 Violations: 3 | HBA (Lipinski): 23 | HBD (Lipinski): 16 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 3.56 | CX Basic pKa: 11.56 | CX LogP: -7.76 | CX LogD: -8.23 |
| Aromatic Rings: ┄ | Heavy Atoms: 61 | QED Weighted: 0.02 | 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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