ID: ALA227039
Chembl Id: CHEMBL227039
PubChem CID: 44424998
Max Phase: Preclinical
Molecular Formula: C29H51N9O9
Molecular Weight: 669.78
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)O
Standard InChI: InChI=1S/C29H51N9O9/c1-15(2)11-18(24(42)36-19(12-16(3)4)25(43)37-20(28(46)47)13-23(40)41)35-22(39)14-34-26(44)21-8-6-10-38(21)27(45)17(30)7-5-9-33-29(31)32/h15-21H,5-14,30H2,1-4H3,(H,34,44)(H,35,39)(H,36,42)(H,37,43)(H,40,41)(H,46,47)(H4,31,32,33)/t17-,18-,19-,20-,21-/m0/s1
Standard InChI Key: JFUHNOHCWLGCSX-SXYSDOLCSA-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: 669.78 | Molecular Weight (Monoisotopic): 669.3810 | AlogP: -2.21 | #Rotatable Bonds: 20 |
| Polar Surface Area: 299.23 | Molecular Species: ZWITTERION | HBA: 9 | HBD: 10 |
| #RO5 Violations: 2 | HBA (Lipinski): 18 | HBD (Lipinski): 12 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 3.53 | CX Basic pKa: 11.70 | CX LogP: -6.43 | CX LogD: -6.53 |
| Aromatic Rings: ┄ | Heavy Atoms: 47 | QED Weighted: 0.04 | Np Likeness Score: -0.03 |
| 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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