ID: ALA388795
Chembl Id: CHEMBL388795
PubChem CID: 16733172
Max Phase: Preclinical
Molecular Formula: C42H76N12O11
Molecular Weight: 925.14
Molecule Type: Protein
Associated Items:
Canonical SMILES: CC(C)C[C@H](NC(=O)[C@H](C)NC(=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](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)O
Standard InChI: InChI=1S/C42H76N12O11/c1-22(2)18-28(50-34(57)25(7)48-39(62)32-14-11-17-54(32)40(63)26(44)12-10-16-47-42(45)46)36(59)51-30(20-24(5)6)37(60)53-31(21-33(55)56)38(61)52-29(19-23(3)4)35(58)49-27(41(64)65)13-8-9-15-43/h22-32H,8-21,43-44H2,1-7H3,(H,48,62)(H,49,58)(H,50,57)(H,51,59)(H,52,61)(H,53,60)(H,55,56)(H,64,65)(H4,45,46,47)/t25-,26-,27-,28-,29-,30-,31-,32-/m0/s1
Standard InChI Key: BJXCTJLBNRVYDL-ALERXTORSA-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: 925.14 | Molecular Weight (Monoisotopic): 924.5757 | AlogP: -1.68 | #Rotatable Bonds: 30 |
| 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: 3.72 | CX Basic pKa: 11.55 | CX LogP: -5.94 | CX LogD: -6.41 |
| Aromatic Rings: ┄ | Heavy Atoms: 65 | QED Weighted: 0.02 | Np Likeness Score: 0.13 |
| 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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