ID: ALA227038
Chembl Id: CHEMBL227038
PubChem CID: 44424995
Max Phase: Preclinical
Molecular Formula: C35H62N8O10
Molecular Weight: 754.93
Molecule Type: Protein
Associated Items:
Canonical SMILES: CC(C)C[C@H](NC(=O)CNC(=O)[C@@H]1CCCN1)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/C35H62N8O10/c1-19(2)14-24(39-28(44)18-38-30(47)22-11-9-13-37-22)31(48)41-26(16-21(5)6)33(50)43-27(17-29(45)46)34(51)42-25(15-20(3)4)32(49)40-23(35(52)53)10-7-8-12-36/h19-27,37H,7-18,36H2,1-6H3,(H,38,47)(H,39,44)(H,40,49)(H,41,48)(H,42,51)(H,43,50)(H,45,46)(H,52,53)/t22-,23-,24-,25-,26-,27-/m0/s1
Standard InChI Key: GDWOWKAUHZNVKO-QCOJBMJGSA-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: 754.93 | Molecular Weight (Monoisotopic): 754.4589 | AlogP: -0.89 | #Rotatable Bonds: 25 |
| Polar Surface Area: 287.25 | Molecular Species: ZWITTERION | HBA: 10 | HBD: 10 |
| #RO5 Violations: 2 | HBA (Lipinski): 18 | HBD (Lipinski): 11 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 3.72 | CX Basic pKa: 10.19 | CX LogP: -5.63 | CX LogD: -5.63 |
| Aromatic Rings: ┄ | Heavy Atoms: 53 | QED Weighted: 0.05 | Np Likeness Score: 0.11 |
| 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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